c c ... block data for spline fit to kolos-wolniewicz ground and triplet c ... states for h2 c implicit double precision (a-h,o-z) common /splnhh/ rhh1(87),ahh1(86),bhh1(86),chh1(86),dhh1(86), 1 rhh3(95),ahh3(94),bhh3(94),chh3(94),dhh3(94),nrhh1,nrhh3 common /alcom/ apar(25),bpar(25),cpar(25),dpar(25),aper(25), 1bper(25),cper(25),dper(25),ra(26) c c spline data for h2 polarizability data nrhh1 /87/ data (rhh1(i), i=1,72) / 1 .40000000d0, .45000000d0, .50000000d0, .55000000d0, 2 .60000000d0, .65000000d0, .70000000d0, .75000000d0, 3 .80000000d0, .90000000d0, 1.00000000d0, 1.10000000d0, 4 1.20000000d0, 1.30000000d0, 1.35000000d0, 1.39000000d0, 5 1.40000000d0, 1.40100000d0, 1.40110000d0, 1.41000000d0, 6 1.45000000d0, 1.50000000d0, 1.60000000d0, 1.70000000d0, 7 1.80000000d0, 1.90000000d0, 2.00000000d0, 2.10000000d0, 8 2.20000000d0, 2.30000000d0, 2.40000000d0, 2.50000000d0, 9 2.60000000d0, 2.70000000d0, 2.80000000d0, 2.90000000d0, 1 3.00000000d0, 3.10000000d0, 3.20000000d0, 3.30000000d0, 2 3.40000000d0, 3.50000000d0, 3.60000000d0, 3.70000000d0, 3 3.80000000d0, 3.90000000d0, 4.00000000d0, 4.10000000d0, 4 4.20000000d0, 4.30000000d0, 4.40000000d0, 4.50000000d0, 5 4.60000000d0, 4.70000000d0, 4.80000000d0, 4.90000000d0, 6 5.00000000d0, 5.10000000d0, 5.20000000d0, 5.30000000d0, 7 5.40000000d0, 5.50000000d0, 5.60000000d0, 5.70000000d0, 8 5.80000000d0, 5.90000000d0, 6.00000000d0, 6.10000000d0, 9 6.20000000d0, 6.30000000d0, 6.40000000d0, 6.50000000d0/ data (rhh1(i), i=73,87) / 1 6.60000000d0, 6.70000000d0, 6.80000000d0, 6.90000000d0, 2 7.00000000d0, 7.20000000d0, 7.40000000d0, 7.60000000d0, 3 7.80000000d0, 8.00000000d0, 8.25000000d0, 8.50000000d0, 4 9.00000000d0, 9.50000000d0, 10.00000000d0/ data (ahh1(i), i=1,36) / 1 -.848999955738342d+03, -.539538812644412d+03, 2 -.360879939062748d+03, -.253692070132931d+03, 3 -.179593139393295d+03, -.132400117797428d+03, 4 -.979026826961808d+02, -.779969975253352d+02, 5 -.519457407772934d+02, -.315389728996299d+02, 6 -.208614818379453d+02, -.139681888995715d+02, 7 -.961907939136984d+01, -.702436888543326d+01, 8 -.653642941770809d+01, -.431493670700613d+01, 9 -.697842030488382d+02, .619344463175126d+03, 1 -.792162998164301d+01, -.498041760106901d+01, 2 -.464603348418265d+01, -.366021492534362d+01, 3 -.254664618198130d+01, -.199035620239481d+01, 4 -.145687304629528d+01, -.106402046337234d+01, 5 -.937562095778301d+00, -.592677663132626d+00, 6 -.501352371292100d+00, -.365256963161444d+00, 7 -.307067883052612d+00, -.167062542512063d+00, 8 -.183896447760499d+00, -.905753580076221d-01, 9 -.606209789652414d-01, -.234127908092213d-01/ data (ahh1(i), i=37,72) / 1 .732945899455276d-02, .213065627535376d-01, 2 .598292950643786d-01, .659155525067412d-01, 3 .982884194347906d-01, .933264118171384d-01, 4 .998497011985373d-01, .114093642135315d+00, 5 .156719859665555d+00, .726539984483465d-01, 6 .140434879443236d+00, .100319899464356d+00, 7 .141296883928718d+00, .447155332472551d-01, 8 .136995997587858d+00, .712637116283843d-01, 9 .895273864773087d-01, .713203293189948d-01, 1 .496923813790671d-01, .809398880156551d-01, 2 .238375437454432d-01, .713355694102336d-01, 3 .146383141144520d-01, .497077869094147d-01, 4 .259926885438706d-01, .204757500229084d-01, 5 .308835122397213d-01, .165386883525755d-01, 6 .172504879352418d-01, .124211484961648d-01, 7 -.434838317516659d-02, .702802430076082d-01, 8 -.808490110930786d-01, .680768671238661d-01, 9 .207920847704834d-01, -.750527038821671d-01/ data (ahh1(i), i=73,86) / 1 .148803012765268d+00, -.160966121828650d+00, 2 .977719975545455d-01, -.970784314093964d-02, 3 .156032249671792d-02, -.486625042159294d-02, 4 .100813418707741d-01, -.212489725868074d-02, 5 -.158175281186285d-02, .211928848075754d-02, 6 .216955312974947d-03, -.370519676958652d-04, 7 .128846643376753d-03, .196513269647626d-03/ data (bhh1(i), i=1,36) / 1 .143788586542404d+04, .102011332224724d+04, 2 .752125011874738d+03, .575265028140548d+03, 3 .441886952809187d+03, .349860560697256d+03, 4 .277415946984633d+03, .232628155350231d+03, 5 .170105139154931d+03, .115006865885242d+03, 6 .829743927001878d+02, .602265260035542d+02, 7 .445697317740282d+02, .344503608008749d+02, 8 .324742059565870d+02, .232105813529631d+02, 9 .298181499988654d+03, -.259822628415067d+04, 1 .383612852151746d+02, .259199568453455d+02, 2 .244653859368904d+02, .200292024221141d+02, 3 .146840724539749d+02, .118469935580840d+02, 4 .896618451514655d+01, .672692479248596d+01, 5 .596817458692166d+01, .379540266125392d+01, 6 .319265573510641d+01, .225359741900492d+01, 7 .183463604222122d+01, .784595988167183d+00, 8 .915900449104960d+00, .159999622106719d+00, 9 -.916171618493342d-01, -.415328398806688d+00/ data (bhh1(i), i=37,72) / 1 -.692008647040620d+00, -.821995711999222d+00, 2 -.119181394218322d+01, -.125206789086252d+01, 3 -.158227113352859d+01, -.153017005354337d+01, 4 -.160062157886259d+01, -.175872932326075d+01, 5 -.224466820310548d+01, -.126109762686418d+01, 6 -.207446819880279d+01, -.158105394506259d+01, 7 -.209736394931356d+01, -.851464525522704d+00, 8 -.206956665481859d+01, -.118218079436573d+01, 9 -.143421950728091d+01, -.117750000134870d+01, 1 -.866057551013714d+00, -.132539589857160d+01, 2 -.468860734518399d+00, -.119558052718964d+01, 3 -.311103344575496d+00, -.868707962015407d+00, 4 -.484523368493592d+00, -.393493882897701d+00, 5 -.568344288140153d+00, -.323047799669981d+00, 6 -.335433112408365d+00, -.249953804336704d+00, 7 .518977657472537d-01, -.131380609339751d+01, 8 .149719803287525d+01, -.131750106542501d+01, 9 -.409633244240055d+00, .145934013448663d+01/ data (bhh1(i), i=73,86) / 1 -.297300305513258d+01, .325335655020515d+01, 2 -.202490108521202d+01, .199931617184503d+00, 3 -.366998612063061d-01, .102114113829208d+00, 4 -.229722435061340d+00, .485798170902298d-01, 5 .358702370346911d-01, -.529547539881983d-01, 6 -.587200808557897d-02, .605177571526616d-03, 7 -.387408492743407d-02, -.580258377615395d-02/ data (chh1(i), i=1,36) / 1 -.887188692431242d+03, -.699191048001692d+03, 2 -.565196892815435d+03, -.467923901761633d+03, 3 -.387897056562826d+03, -.328079901690058d+03, 4 -.277368672091228d+03, -.243777828365421d+03, 5 -.193759415409183d+03, -.144170969466466d+03, 6 -.112138496281410d+03, -.871158429151137d+02, 7 -.683276898396830d+02, -.551725075745849d+02, 8 -.525046985347969d+02, -.396282603357549d+02, 9 -.424587546425704d+03, .363327975915372d+04, 1 -.608430842850062d+02, -.433008112835473d+02, 2 -.411916834662861d+02, -.345374081941225d+02, 3 -.259852002451003d+02, -.211621661220856d+02, 4 -.159767098447983d+02, -.117221163717430d+02, 5 -.102046159606143d+02, -.564179491671194d+01, 6 -.431575167918763d+01, -.215591755215408d+01, 7 -.115041024787354d+01, .147468988726177d+01, 8 .113329828882355d+01, .317423052171912d+01, 9 .387875751679562d+01, .481752010397204d+01/ data (chh1(i), i=37,72) / 1 .564756084867392d+01, .605052075004548d+01, 2 .723393908663422d+01, .743277711727657d+01, 3 .855546814234145d+01, .837311436239236d+01, 4 .862673985354178d+01, .921173850781474d+01, 5 .110583062512248d+02, .722238100388364d+01, 6 .104758632916380d+02, .845286485130316d+01, 7 .106213668691574d+02, .526399934685682d+01, 8 .106236487157590d+02, .663041234372051d+01, 9 .778979042313034d+01, .658320874524912d+01, 1 .508828498364107d+01, .733904288667492d+01, 2 .305636706640870d+01, .676263800903243d+01, 3 .216335665943862d+01, .511866113186997d+01, 4 .304406432685248d+01, .254340215607495d+01, 5 .352256442543278d+01, .212437444115267d+01, 6 .219620925503526d+01, .169188133741255d+01, 7 -.119228083091300d+00, .821156545769179d+01, 8 -.921666012519921d+01, .851594419409236d+01, 9 .270559013850873d+01, -.944273682321460d+01/ data (chh1(i), i=73,86) / 1 .198107282282718d+02, -.219058811274905d+02, 2 .139862707933461d+02, -.136507485318987d+01, 3 .291345495545766d+00, -.708115124709913d+00, 4 .174747533708011d+01, -.367621779271801d+00, 5 -.268487054838600d+00, .442112873344509d+00, 6 .536802196479034d-01, -.137585843749428d-02, 7 .389375040531521d-01, .572582431159907d-01/ data (dhh1(i), i=1,36) / 1 .203090432197805d+03, .174890785533371d+03, 2 .152558426335659d+03, .134725044642465d+03, 3 .118719675602701d+03, .105759292046938d+03, 4 .939266718072104d+02, .855289608757585d+02, 5 .721907174207608d+02, .573141836379461d+02, 6 .466366925762604d+02, .374617196752858d+02, 7 .299464584451125d+02, .242458794635700d+02, 8 .230453653956647d+02, .170792823634474d+02, 9 .196726949205418d+03, -.169829708249960d+04, 1 .269814228138166d+02, .187365545031389d+02, 2 .177171427247958d+02, .143900050887128d+02, 3 .982882751590023d+01, .709577484619194d+01, 4 .398450107981944d+01, .128992521355167d+01, 5 .278258272799121d+00, -.291571645793283d+01, 6 -.388814816545027d+01, -.554402099617573d+01, 7 -.634842683960005d+01, -.853601028554658d+01, 8 -.824013756689988d+01, -.100769765765065d+02, 9 -.107345351052443d+02, -.116420056061813d+02/ data (dhh1(i), i=37,72) / 1 -.124720463508836d+02, -.128884382489675d+02, 2 -.141507511413288d+02, -.143694729750348d+02, 3 -.156418561367757d+02, -.154291100601681d+02, 4 -.157334606495474d+02, -.164549589898172d+02, 5 -.187939447981371d+02, -.138072419765938d+02, 6 -.181452183602653d+02, -.153804538251416d+02, 7 -.184163566501371d+02, -.107374632015066d+02, 8 -.185982822758966d+02, -.126084277178385d+02, 9 -.143861407729344d+02, -.124958294775869d+02, 1 -.101039514590137d+02, -.137801893673021d+02, 2 -.664239633352520d+01, -.129430569359854d+02, 3 -.497096926335632d+01, -.101920071646522d+02, 4 -.645773291562034d+01, -.553985226919488d+01, 5 -.736762183866233d+01, -.471106086853064d+01, 6 -.484994150870364d+01, -.385809660404573d+01, 7 -.235877763037955d+00, -.171751579626301d+02, 8 .188431749086777d+02, -.183952941618344d+02, 9 -.599987217658949d+01, .203215029071446d+02/ data (dhh1(i), i=73,86) / 1 -.440361202061254d+02, .491309740217432d+02, 2 -.322245703321528d+02, .308352465487972d+01, 3 -.781456158836750d+00, .161724932977688d+01, 4 -.443987380930514d+01, .918372218786317d+00, 5 .660621935260000d+00, -.123431120656163d+01, 6 -.166121408895967d+00, -.101291876540066d-01, 7 -.131069275125943d+00, -.189084948824934d+00/ data nrhh3 /95/ data (rhh3(i), i=1,72) / 1 .40000000d0, .45000000d0, .50000000d0, .55000000d0, 2 .60000000d0, .65000000d0, .70000000d0, .75000000d0, 3 .80000000d0, .90000000d0, 1.00000000d0, 1.10000000d0, 4 1.20000000d0, 1.30000000d0, 1.40000000d0, 1.50000000d0, 5 1.60000000d0, 1.70000000d0, 1.80000000d0, 1.90000000d0, 6 2.00000000d0, 2.10000000d0, 2.20000000d0, 2.30000000d0, 7 2.40000000d0, 2.50000000d0, 2.60000000d0, 2.70000000d0, 8 2.80000000d0, 2.90000000d0, 3.00000000d0, 3.10000000d0, 9 3.20000000d0, 3.30000000d0, 3.40000000d0, 3.50000000d0, 1 3.60000000d0, 3.70000000d0, 3.80000000d0, 3.90000000d0, 2 4.00000000d0, 4.10000000d0, 4.20000000d0, 4.30000000d0, 3 4.40000000d0, 4.50000000d0, 4.60000000d0, 4.70000000d0, 4 4.80000000d0, 4.90000000d0, 5.00000000d0, 5.10000000d0, 5 5.20000000d0, 5.30000000d0, 5.40000000d0, 5.50000000d0, 6 5.60000000d0, 5.70000000d0, 5.80000000d0, 5.90000000d0, 7 6.00000000d0, 6.10000000d0, 6.20000000d0, 6.30000000d0, 8 6.40000000d0, 6.50000000d0, 6.60000000d0, 6.70000000d0, 9 6.80000000d0, 6.90000000d0, 7.00000000d0, 7.10000000d0/ data (rhh3(i), i=73,95) / 1 7.20000000d0, 7.30000000d0, 7.40000000d0, 7.50000000d0, 2 7.60000000d0, 7.70000000d0, 7.80000000d0, 7.90000000d0, 3 8.00000000d0, 8.10000000d0, 8.20000000d0, 8.30000000d0, 4 8.40000000d0, 8.50000000d0, 8.60000000d0, 8.70000000d0, 5 8.80000000d0, 8.90000000d0, 9.00000000d0, 9.25000000d0, 6 9.50000000d0, 9.75000000d0,10.00000000d0/ data (ahh3(i), i=1,36) / 1 -.249500984970429d+03, -.204177618091917d+03, 2 -.167388695095546d+03, -.137037338361389d+03, 3 -.112151989677362d+03, -.919672806967160d+02, 4 -.745079200064069d+02, -.635858907063378d+02, 5 -.457385253184748d+02, -.311770060053844d+02, 6 -.176237581909975d+02, -.148943264203434d+02, 7 -.903252187969326d+01, -.626690554406602d+01, 8 -.413488634453162d+01, -.283504729650460d+01, 9 -.198661332314967d+01, -.143923256346002d+01, 1 -.110022902304700d+01, -.881118520446243d+00, 2 -.727820188658931d+00, -.629487024918156d+00, 3 -.558414510325854d+00, -.486603878218029d+00, 4 -.450350605785205d+00, -.397779408259730d+00, 5 -.366759069085054d+00, -.325718759500138d+00, 6 -.303207472939345d+00, -.260138637320374d+00, 7 -.253559367662037d+00, -.208656527756302d+00, 8 -.204365901547790d+00, -.168469457082248d+00, 9 -.163960856541457d+00, -.136256879341062d+00/ data (ahh3(i), i=37,72) / 1 -.129129152427527d+00, -.109151534774175d+00, 2 -.103670265355052d+00, -.857074229837824d-01, 3 -.814052380797348d-01, -.675959252944871d-01, 4 -.672698240008582d-01, -.415661300784860d-01, 5 -.603510218402596d-01, -.435690787037233d-01, 6 -.157194567756040d-01, -.677073856876262d-01, 7 -.461520580745692d-02, -.335628663256577d-01, 8 -.216818162257320d-01, -.103255869578954d-01, 9 -.295353034493742d-01, -.759123890326069d-02, 1 -.812876115141475d-02, -.279227365126444d-01, 2 .136944361151944d-01, -.268550079476083d-01, 3 .120612835981385d-02, -.518111342245506d-02, 4 -.104144432396937d-01, .579152240622730d-03, 5 -.822912994005048d-02, -.316562462375139d-03, 6 -.138926334410121d-02, -.104533489586661d-01, 7 .132698906090190d-01, -.181357665711946d-01, 8 .484995981303857d-02, .417824898272212d-02, 9 -.133994736352238d-01, .140445555181699d-01/ data (ahh3(i), i=73,94) / 1 -.155671405061352d-01, .128489156929500d-01, 2 -.113380743927361d-01, .801293400509168d-02, 3 -.710785708192785d-02, .681268997026438d-02, 4 -.119794201103889d-01, .138933821532937d-01, 5 -.136613393529639d-01, .162615275790364d-01, 6 -.160096799564113d-01, .968094040810197d-02, 7 -.638711629850305d-02, .226172043358334d-02, 8 .550371705958194d-02, -.161131061765232d-01, 9 .262947778583058d-01, -.210369852350795d-01, 1 .270112913164730d-02, -.616325834478862d-04, 2 -.887210195862430d-03, .998159030242120d-03/ data (bhh3(i), i=1,36) / 1 .507595504060118d+03, .446408958774120d+03, 2 .391225574279562d+03, .341145835668198d+03, 3 .296352208036958d+03, .256992025524696d+03, 4 .220327368075051d+03, .195752802149892d+03, 5 .152919125219021d+03, .113603023073679d+03, 6 .729432796305173d+02, .639361547873582d+02, 7 .428336584410192d+02, .320477547320722d+02, 8 .230932740940281d+02, .172439983779062d+02, 9 .131715153058028d+02, .103798734313858d+02, 1 .854925431315519d+01, .730032444833125d+01, 2 .638053445760681d+01, .576103552604016d+01, 3 .529195692973104d+01, .479646356818705d+01, 4 .453544000667077d+01, .414115602522963d+01, 5 .389919737966716d+01, .356677087202931d+01, 6 .337767606491865d+01, .300297719503351d+01, 7 .294376376810861d+01, .252616735698530d+01, 8 .248497734538353d+01, .212960254517465d+01, 9 .208361481965864d+01, .179272305905445d+01/ data (bhh3(i), i=37,72) / 1 .171574360838832d+01, .149399205243612d+01, 2 .143150558105807d+01, .122134032531423d+01, 3 .116971410646563d+01, .999859559207099d+00, 4 .995750682907385d+00, .664173031308763d+00, 5 .912133602564197d+00, .685577370220951d+00, 6 .301252587612895d+00, .103428238527243d+01, 7 .125754994997987d+00, .551285604615519d+00, 8 .373069853116645d+00, .199319545318748d+00, 9 .498991122585821d+00, .150080496302606d+00, 1 .158788356722708d+00, .485388950182992d+00, 2 -.213779549964695d+00, .479615943509232d+00, 3 -.864782823991428d-02, .104406351306247d+00, 4 .198606288016536d+00, -.257650927325118d-02, 5 .161257539287273d+00, .117100139592058d-01, 6 .323058708883468d-01, .209055540372359d+00, 7 -.260664603067802d+00, .370589106254490d+00, 8 -.983197119838679d-01, -.844152977963164d-01, 9 .284716877180545d+00, -.299840943786736d+00/ data (bhh3(i), i=73,94) / 1 .339771690338248d+00, -.282539940421715d+00, 2 .254411239480516d+00, -.180986449470609d+00, 3 .163767587313436d+00, -.157797049592204d+00, 4 .281938326295082d+00, -.331247087354193d+00, 5 .330066228795987d+00, -.397059437651622d+00, 6 .396812267720392d+00, -.242884179355992d+00, 7 .162030849650453d+00, -.585144870177496d-01, 8 -.142157999968513d+00, .422041086493827d+00, 9 -.697527052025659d+00, .566231022567724d+00, 1 -.746980653338962d-01, .196857225999497d-02, 2 .254975342138094d-01, -.296495156497486d-01/ data (chh3(i), i=1,36) / 1 -.399133205475031d+03, -.371599260096347d+03, 2 -.344007567849063d+03, -.316463711612814d+03, 3 -.289587535034063d+03, -.264003416401099d+03, 4 -.238338156186344d+03, -.219907231742477d+03, 5 -.185640290197781d+03, -.150255798266974d+03, 6 -.109596054823811d+03, -.996882174963380d+02, 7 -.743652218807297d+02, -.603435470590998d+02, 8 -.478072741658377d+02, -.390333605916549d+02, 9 -.325173876762888d+02, -.277715964897800d+02, 1 -.244764820769650d+02, -.221035153337999d+02, 2 -.202639353523510d+02, -.189629875960610d+02, 3 -.179310146841805d+02, -.167913799526293d+02, 4 -.161649234049903d+02, -.151792134513879d+02, 5 -.145501209729255d+02, -.136525694023036d+02, 6 -.131231039423933d+02, -.120364772197270d+02, 7 -.118588369389518d+02, -.105642880644696d+02, 8 -.104324800273438d+02, -.925974318665476d+01, 9 -.910338491990001d+01, -.808526375778547d+01/ data (chh3(i), i=37,72) / 1 -.780813773538725d+01, -.698765697836404d+01, 2 -.675020838712788d+01, -.593056388972681d+01, 3 -.572405901433228d+01, -.502765537057229d+01, 4 -.501039809011357d+01, -.358461418823981d+01, 5 -.467564070176331d+01, -.365613765621855d+01, 6 -.188824365622176d+01, -.533348370522160d+01, 7 -.972552231904185d+00, -.305765221903019d+01, 8 -.216657346153573d+01, -.128044689176644d+01, 9 -.283873909355516d+01, -.989512774254226d+00, 1 -.103653522052276d+01, -.283283848455430d+01, 2 .108250511627273d+01, -.286984919652863d+01, 3 -.379193203835779d-01, -.704938979705954d+00, 4 -.127013859996769d+01, -.429235364999780d-01, 5 -.105869463757519d+01, -.116545228008411d+00, 6 -.248358712354912d+00, -.139723156400098d+01, 7 .170292138270406d+01, -.252647846975525d+01, 8 .662101494265556d+00, .566161036371447d+00, 9 -.201776418846654d+01, .213259634040109d+01/ data (chh3(i), i=73,94) / 1 -.247261462529875d+01, .207026027924896d+01, 2 -.190317845202752d+01, .136230421510589d+01, 3 -.125782646445283d+01, .121822123972058d+01, 4 -.221171469220022d+01, .263245007562902d+01, 5 -.265805645357237d+01, .323166144465323d+01, 6 -.327808653939721d+01, .203139397133673d+01, 7 -.136989227231739d+01, .504743089362325d+00, 8 .122407730073888d+01, -.368445475148346d+01, 9 .616774486748801d+01, -.507970199639300d+01, 1 .688659794721538d+00, -.205066030219567d-01, 2 -.244031741583194d+00, .293651994586497d+00/ data (dhh3(i), i=1,36) / 1 .133175122786304d+03, .129045030979503d+03, 2 .124446415604951d+03, .119396708628306d+03, 3 .114021473312556d+03, .108478247608748d+03, 4 .102489686891971d+03, .978819557810039d+02, 5 .887441047024186d+02, .781287571231787d+02, 6 .645755093087901d+02, .609426356220501d+02, 7 .508134373758066d+02, .447373782864329d+02, 8 .388871176029115d+02, .345001608158200d+02, 9 .310249752609575d+02, .283356935886027d+02, 1 .263586249409132d+02, .248557460035768d+02, 2 .236293593492765d+02, .227186959198739d+02, 3 .219619157844950d+02, .210881958236389d+02, 4 .205870305855283d+02, .197656056241924d+02, 5 .192203921428584d+02, .184125957292988d+02, 6 .179184279667154d+02, .168680221348052d+02, 7 .166903818540293d+02, .153526813503979d+02, 8 .152120861107970d+02, .139220755860389d+02, 9 .137448695503844d+02, .125570615279170d+02/ data (dhh3(i), i=37,72) / 1 .122245103010392d+02, .112125840340440d+02, 2 .109118158184779d+02, .984627797185669d+01, 3 .957093813799719d+01, .861918649152528d+01, 4 .859502629888311d+01, .655140270619711d+01, 5 .815157492603214d+01, .662232035771473d+01, 6 .391154955771961d+01, .930909230115242d+01, 7 .233160194384470d+01, .573726525615069d+01, 8 .425213399365978d+01, .274571882505205d+01, 9 .544675864148593d+01, .217979214405415d+01, 1 .226443254733748d+01, .555765519806204d+01, 2 -.175098619014850d+01, .575848700417413d+01, 3 .283422576960351d+00, .159522790696105d+01, 4 .272562714748449d+01, .230289851766836d+00, 5 .232955012732229d+01, .351036367232020d+00, 6 .632238467171188d+00, .312146297907101d+01, 7 -.369887350368006d+01, .574678616681237d+01, 8 -.148066175163478d+01, -.125999869847835d+01, 9 .476916015947702d+01, -.505335975884310d+01/ data (dhh3(i), i=73,94) / 1 .599914655883654d+01, -.505518237556294d+01, 2 .474596649491903d+01, -.341774017291449d+01, 3 .321992421530095d+01, -.313526489207744d+01, 4 .578256853091665d+01, -.697373202436708d+01, 5 .713428538683664d+01, -.876795293837239d+01, 6 .902535821803201d+01, -.566420452833191d+01, 7 .385939695389955d+01, -.145206990419293d+01, 8 -.351416131013909d+01, .107205816413056d+02, 9 -.181792039076772d+02, .151882217885030d+02, 1 -.211686358484069d+01, .697328082017497d-01, 2 .777562413645665d+00, -.969909728905826d+00/ c c spline data for h2 polarizability c data ra/ 1 0. d0 , 4.0000000000000d-01, 6.0000000000000d-01, 1 8.0000000000000d-01, 1.0000000000000d+00, 1.2000000000000d+00, 1 1.3500000000000d+00, 1.4000000000000d+00, 1.4500000000000d+00, 1 1.6000000000000d+00, 1.8000000000000d+00, 2.0000000000000d+00, 1 2.2000000000000d+00, 2.4000000000000d+00, 2.6000000000000d+00, 1 2.8000000000000d+00, 3.0000000000000d+00, 3.2000000000000d+00, 1 3.4000000000000d+00, 3.6000000000000d+00, 3.8000000000000d+00, 1 4.0000000000000d+00, 1.0000000000000d+01, 1.1000000000000d+01, 1 1.2000000000000d+01, 1.0000000000000d+02/ data apar,bpar/ 1 -5.6459960230278d-01,-9.4006255654419d-01, 7.2866168451820d-01, 1 2.9158184638691d-03, 2.5925041622671d-02,-9.3789671051264d-02, 1 -6.7467376061832d-01, 1.9141877517860d-01,-8.5630608747430d-01, 1 -4.3966302152681d-01,-1.8139125273836d+00,-1.6621868689016d+00, 1 -1.9698399969681d+00,-2.7922031431593d+00,-1.3038474303656d+00, 1 -1.7199071353356d+00, 6.9725971762063d-02, 8.2475324826850d-01, 1 2.0037610351587d+00, 1.1827026110537d+00, 6.0954285205468d+00, 1 -4.7943061808725d-02, 3.0997246413459d-02,-6.2550497246810d-03, 1 7.8977900540926d-07, 2.9908096325879d+00, 3.4413651776794d+00, 1 4.3766154375504d-01, 2.1794516222925d+00, 2.1104239528158d+00, 1 2.5413969184436d+00, 4.8939774811998d+00, 1.2563888308380d+00, 1 5.8139919833965d+00, 3.8141052668404d+00, 1.1235052598497d+01, 1 1.0324698647601d+01, 1.2355209292848d+01, 1.8276223945449d+01, 1 6.6670493856110d+00, 1.0161950907373d+01,-5.9447470565697d+00, 1 -1.3193008911061d+01,-2.5218888337390d+01,-1.6351457357019d+01, 1 -7.2356532725466d+01, 1.3639262630959d+00,-1.0042829835791d+00, 2 2.2504278898444d-01,-1.6743314916810d-04/ data cpar,dpar/ 1 2.5860458333328d-01, 7.8382365296838d-02, 1.8806045456518d+00, 1 4.8717248282179d-01, 5.5620015229834d-01, 3.9032593545150d-02, 1 -3.1369511661753d+00, 1.9556729443305d+00,-4.6528516268790d+00, 1 -1.4530328803892d+00,-1.4810738077371d+01,-1.2990030175580d+01, 1 -1.7457153595123d+01,-3.1667588761365d+01,-1.4837349057864d+00, 1 -1.1269459166721d+01, 3.7050634725108d+01, 6.0245072659480d+01, 1 1.0113306270900d+02, 6.9210311179664d+01, 2.8202959757976d+02, 1 -1.2852238374492d+01, 1.0829854092265d+01,-2.6927294059339d+00, 1 9.7932596694537d-03, 1.3831129999995d+00, 1.4071426290690d+00, 1 1.0466981929978d+00, 1.4182800764148d+00, 1.3952708532525d+00, 1 1.6021378767493d+00, 3.0313305686150d+00, 6.5477265038750d-01, 1 3.8488928597908d+00, 2.1423228616656d+00, 1.0156945979819d+01, 1 8.9431407119617d+00, 1.2219031219615d+01, 2.3587379352571d+01, 1 -2.5719606554775d+00, 6.5613819880440d+00,-4.1758711903564d+01, 1 -6.6499445700102d+01,-1.1283916775601d+02,-7.4531865920945d+01, 1 -3.4410296202664d+02, 4.9072819244016d+01,-2.9867488978168d+01, 2 1.9715317181696d+01, 8.9052265193274d+00/ data aper,bper/ 1 -9.7387563968785d-01,-1.2963230074445d+00, 1.3677640479311d-01, 1 -4.1078261172053d-01,-2.4864595791080d-01,-3.0746241206665d-01, 1 -2.0641566373212d-01,-5.6754865918890d-01,-2.5472934139505d-01, 1 -4.1479536697238d-01,-3.2370138887289d-01,-3.6539907752618d-01, 1 -4.1220230100761d-01,-5.5791718445074d-02,-3.7338082519539d-01, 1 6.4315019227777d-02, 9.8620748278596d-02, 2.7995198765844d-01, 1 3.3532130108104d-01, 2.1251280801884d-01, 9.5212746681795d-01, 1 -9.8452748445942d-04,-8.7262588152234d-04, 1.7609042453060d-04, 1 -2.2233639693215d-08, 2.6503846308756d+00, 3.0373214721852d+00, 1 4.5774253014706d-01, 1.7718841697851d+00, 1.2854742083539d+00, 1 1.4972134433159d+00, 1.0879741125594d+00, 2.6047326934839d+00, 1 1.2439686610752d+00, 2.0122855838495d+00, 1.5203781021102d+00, 1 1.7705642340310d+00, 2.0794655090097d+00,-4.8669068545091d-01, 1 1.9905043472115d+00,-1.6861407459579d+00,-1.9948923074164d+00, 1 -3.7356722054700d+00,-4.3004392023826d+00,-2.9741074773056d+00, 1 -1.1405714587649d+01, 3.1629344025450d-02, 2.8272295937324d-02, 2 -6.3353421625617d-03, 4.7135315943101d-06/ data cper,dper/ 1 2.6370874999981d-01, 1.0893401347636d-01, 1.6566813786995d+00, 1 6.0536806698895d-01, 1.0917780284201d+00, 8.3769094646594d-01, 1 1.3901640429872d+00,-7.3329797030707d-01, 1.2398098766854d+00, 1 1.0502800246461d-02, 8.9593626737711d-01, 3.9556400353557d-01, 1 -2.8401880141740d-01, 5.8747560652882d+00,-5.6595101963436d-01, 1 9.7286552412398d+00, 1.0654909925616d+01, 1.6225405599387d+01, 1 1.8145613388890d+01, 1.3370819178613d+01, 4.5410926197919d+01, 1 -3.3844952878016d-01,-3.0487904789874d-01, 7.5804971200001d-02, 1 -2.7569712988231d-04, 1.3831129999996d+00, 1.4037496315348d+00, 1 1.0942001584906d+00, 1.3745503749448d+00, 1.2124137211339d+00, 1 1.3140485539146d+00, 1.0654356604809d+00, 2.0563846000141d+00, 1 1.1027158073046d+00, 1.7583462480697d+00, 1.2270861677940d+00, 1 1.5606676770217d+00, 2.0590284006540d+00,-2.8679914926876d+00, 1 2.7139546475603d+00,-6.8943445292115d+00,-7.8205992135779d+00, 1 -1.3762461265572d+01,-1.5938696760329d+01,-1.0208943708015d+01, 1 -5.0793079265637d+01, 1.0206088369715d+01, 1.0094186766777d+01, 2 8.6983453634201d+00, 9.0026680367383d+00/ end +00, 1.2124137211339d+00, 1 1.3140485539146d+00, 1.0654356604809d+00, 2.0563846000141d+00, 1 1.1027158073046d+00, 1.7583462480697d+00, 1.2270861677940d+00, 1 1.5606676770217d+00, 2.0590284006540d+00,-2.8679914926876d+00, 1 2.7139546475603d+00,-6.8943445292115d+00,-7.8205992135779d+00, 1 -1.3762461265572d+01,-1.5938696760329d+01,-1.0208943708015d+01, mh2.f c this routine will be modified to return the matrix elements for c use elesewhere . . . 8/13/97 MH c see below where the h matrix is diagaonalized . . . c subroutine mh2(r1,r2,r3,e,ei,c,nvectr) 2/24YL93 c c mh2 computes energies and eigenvectors... c c supply... c th = (h-m-h angle)/2. c r1 = h-h separation. c r2 = m-h1 separation. c r3 = m-h2 separation. c nvectr = number of eigenvectors to be computed. c c return... c e(i) = energy eigenvalues. c ei(i) = imaginary part of e(i). c c(i,j) = eigenvectors. implicit double precision (a-h,o-z) 2/4YL93 common /nakcom/ atom1,atom2 8/25/77 common/alcom/apar,bpar,cpar,dpar,aper,bper,cper,dper,ra dimension apar(25),bpar(25),cpar(25),dpar(25),aper(25) 1,bper(25),cper(25),dper(25),ra(26) dimension v1(4),v2(16),v3(16),h(8,8),c(8,8),hsav(8,8) dimension e(8),ei(8),title(12),rn(1,3) parameter(lwork=30) dimension work(lwork), w(8) character jobz,uplo data b1,b2,b3,b4,b5/.25d0,.75d0,.43301270d0,.5d0,.86602540d0/ 2/4YL93 data autoev /27.211608d0 / 2/4YL93 c * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * c c na atomic data... c data atom1,atom2/6.8455,9.1248/ c k atomic data... c data atom1,atom2/6.3558,8.3266/ c c * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * r1=rn(1,2) r2=rn(1,1) r3=rn(1,3) write(*,*)r1,r2,r3 dummy = 0.5d0*(r1+r2+r3) 2/24YL93 arg = (dummy-r2)*(dummy-r3)/(dummy*(dummy-r1)) 2/24YL93 if (arg.lt.0.0d0) then 2/24YL93 write (6,556) arg 2/24YL93 arg = 1.0d-16 2/24YL93 endif 2/24YL93 tanth = sqrt(arg) 2/24YL93 th = atan(tanth) 2/24YL93 ct=cos(th) st=sin(th) ct2=ct*ct st2=st*st sc=st*ct c c obtain diatomic input information... call vhh(r1,v1) call vmh(r2,v2) call vmh(r3,v3) c c set up delta matrix... h(1,1)=4.747734421d0+v1(1)+b1*v2(2)+b2*v2(12)+b1*v3(2)+b2*v3(12) h(1,2)=b3*(v2(2)-v2(12)-v3(2)+v3(12)) h(1,3)=st*(b1*(v2(3)-v3(3))+b2*(v2(13)-v3(13))) h(1,4)=b3*st*(v2(3)-v2(13)+v3(3)-v3(13)) h(1,5)=ct*(b1*(v2(3)+v3(3))+b2*(v2(13)+v3(13))) h(1,6)=b3*ct*(v2(3)-v2(13)-v3(3)+v3(13)) h(1,7)=b4*v2(4) h(1,8)=b4*v3(4) h(2,2)=4.747734421+v1(2)+b2*v2(2)+b1*v2(12)+b2*v3(2)+b1*v3(12) h(2,3)=h(1,4) h(2,4)=st*(b2*(v2(3)-v3(3))+b1*(v2(13)-v3(13))) h(2,5)=h(1,6) h(2,6)=ct*(b2*(v2(3)+v3(3))+b1*(v2(13)+v3(13))) h(2,7)=b5*v2(4) h(2,8)=-b5*v3(4) h(3,3)=atom1+v1(1)+b1*(st2*v2(6)+ct2*v2(11))+b2*(st2*v2(15) 1+ct2*v2(16))+b1*(st2*v3(6)+ct2*v3(11))+b2*(st2*v3(15)+ct2*v3(16)) h(3,4)=b3*(st2*(v2(6)-v2(15)-v3(6)+v3(15)) 1+ct2*(v2(11)-v2(16)-v3(11)+v3(16))) h(3,5)=sc*(b1*(v2(6)-v2(11)-v3(6)+v3(11))+b2*(v2(15)-v2(16)-v3(15) 1+v3(16))) h(3,6)=b3*sc*(v2(6)-v2(11)-v2(15)+v2(16)+v3(6)-v3(11)-v3(15)+v3( 116)) h(3,7)=b4*st*v2(7) h(3,8)=-b4*st*v3(7) h(4,4)=atom1+v1(2)+b2*(st2*v2(6)+ct2*v2(11))+b1*(st2*v2(15)+ct2* 1v2(16))+b2*(st2*v3(6)+ct2*v3(11))+b1*(st2*v3(15)+ct2*v3(16)) h(4,5)=h(3,6) h(4,6)=sc*(b2*(v2(6)-v2(11)-v3(6)+v3(11))+b1*(v2(15)-v2(16)-v3(15) 1+v3(16))) h(4,7)=b5*st*v2(7) h(4,8)=b5*st*v3(7) h(5,5)=atom1+v1(1)+b1*(ct2*v2(6)+st2*v2(11))+b2*(ct2*v2(15)+st2* 1v2(16))+b1*(ct2*v3(6)+st2*v3(11))+b2*(ct2*v3(15)+st2*v3(16)) h(5,6)=b3*(ct2*(v2(6)-v2(15)-v3(6)+v3(15)) 1+st2*(v2(11)-v2(16)-v3(11)+v3(16))) h(5,7)=b4*ct*v2(7) h(5,8)=b4*ct*v3(7) h(6,6)=atom1+v1(2)+b2*(ct2*v2(6)+st2*v2(11))+b1*(ct2*v2(15)+st2* 1v2(16))+b2*(ct2*v3(6)+st2*v3(11))+b1*(ct2*v3(15)+st2*v3(16)) h(6,7)=b5*ct*v2(7) h(6,8)=-b5*ct*v3(7) h(7,7)=atom2+v1(3)+v2(10)+v3(1) h(7,8)=v1(4) h(8,8)=atom2+v1(3)+v2(1)+v3(10) c the remaining elements are all determined by the symmetry of the matrix h(2,1)=h(1,2) h(3,1)=h(1,3) h(4,1)=h(1,4) h(5,1)=h(1,5) h(6,1)=h(1,6) h(7,1)=h(1,7) h(8,1)=h(1,8) h(3,2)=h(2,3) h(4,2)=h(2,4) h(5,2)=h(2,5) h(6,2)=h(2,6) h(7,2)=h(2,7) h(8,2)=h(2,8) h(4,3)=h(3,4) h(5,3)=h(3,5) h(6,3)=h(3,6) h(7,3)=h(3,7) h(8,3)=h(3,8) h(5,4)=h(4,5) h(6,4)=h(4,6) h(7,4)=h(4,7) h(8,4)=h(4,8) h(6,5)=h(5,6) h(7,5)=h(5,7) h(8,5)=h(5,8) h(7,6)=h(6,7) h(8,6)=h(6,8) h(8,7)=h(7,8) c next add dispersion interaction between na(3p) and h2 call spl1b2(26,ra,apar,bpar,cpar,dpar,r1,alpar,0) call spl1b2(26,ra,aper,bper,cper,dper,r1,alper,0) al0 = (alpar + 2.0d0*alper)/3.0d0 2/4YL93 al2=0.66666666666667d0*(alpar-alper) 2/4YL93 r1s=r1**2 r2s=r2**2 r3s=r3**2 qr1s=0.25d0*r1s 2/4YL93 z=0.5d0*(r1s+r2s-r3s) 2/4YL93 rs=r2s+qr1s-z r=sqrt(rs) coschi=(rs+qr1s-r3s)/(r1*r) p2 = 1.5d0*coschi**2 -0.5d0 al=al0+al2*p2 hafal0=0.5d0*al0 2/4YL93 c6=505.5d0*al/(18.35755975d0+sqrt(hafal0)) 2/4YL93 rm6=rs**(-3) cutoff=1.0d0 - exp(-(r/4.2d0)**7) 2/4YL93 vdisp=-c6*rm6*cutoff vdisp=vdisp*autoev 2/4YL93 h(3,3) = h(3,3) + vdisp h(5,5) = h(5,5) +vdisp c here is where a diagonalization routine needs to be called c c diagonalize delta matrix... c call unsym(h,c,e,ei) 2/24YL93 c call dsyev(jobz,uplo,n,a,lda,w,work,lwork,info) jobz='N' uplo='L' do i=1,8 do j=1,8 hsav(i,j)=h(i,j) enddo enddo call dsyev(jobz,uplo,8,hsav,8,w,work,lwork,info) c write(9,1000)(w(j),j=1,8) c w is the output . . . an array of energies return 556 format(1h0,21(1h*),'square of tanth in subroutine mh2 is ', 1'negative ',1pe18.10,18(1h*),/,1h ) 1000 format(8f12.5) end 2/24YL93 c call dsyev(jobz,uplo,n,a,lda,w,work,lwork,info) jobz='N' uplo='L' do i=1,8 do j=1,8 hsav(i,j)=h(i,j) enddo enddo cana.fc block data subroutine for na added april 9,1979 c block data subroutine for nah implicit double precision (a-h,o-z) 2/4YL93 common /splini/ rri(15),ai(14),bi(14),ci(14),di(14), & ehi2(2),alfhh,nri common /splinp/ nrpi(2),rrpi(16,2),api(15,2),bpi(15,2),cpi(15,2), 1 dpi(16,2),ehpi1(2,2),ehpi2(2,2) common/splint/ rrt(46),at(45,3),bt(45,3),ct(45,3), & dt(45,3),et1(3,3),et2(3,3),nrt common /nakcom/ atom1,atom2 common /elvl/ e1,e2 common/rescom/ rm2(216),a21(216),b21(216),c21(216),d21(216), 1 a22(216),b22(216),c22(216),d22(216), 2 a23(216),b23(216),c23(216),d23(216), 3 a24(216),b24(216),c24(216),d24(216), 4 a25(216),b25(216),c25(216),d25(216), 5 a26(216),b26(216),c26(216),d26(216), 6 a27(216),b27(216),c27(216),d27(216), 7 a28(216),b28(216),c28(216),d28(216), 8 a29(216),b29(216),c29(216),d29(216) c c energy levels for the ionic and 3p state of na data e2,e1/2.1037d0,4.3830d0/ 2/4YL93 data atom1,atom2/6.8455d0,9.1248d0/ 2/4YL93 c c number of spline nodes c c c data for fit of hamiltonian matrix in nonorthogonal c diabatic basis c c******************************************************************** c c data for fit of pi states from calculation 2h c c number of spline nodes data nrpi/2*16/ c c ***** r .lt. 2.5 c parameters for small r exponential fit c pi = ehpi2(1,i)*exp(ehpi2(2,i)*r) c i = 1 for triplet c i = 2 for singlet c data ehpi2/ 1 3.23930786309582d+02, -1.80521550109679d+00, 1 3.27403267155958d+02, -1.78832336435607d+00/ c c ***** 2.5 .le. r .le. 10.0 c c********************** triplet pi ************************************ c spline fit data for triplet pi state c c c spline fit data for pi state data (rrpi(k,1),k=1,16)/ 2.50000000d0, 3.00000000d0, 1 3.50000000d0, 4.00000000d0, 4.50000000d0, 5.00000000d0, 1 5.50000000d0, 6.00000000d0, 6.50000000d0, 7.00000000d0, 1 7.50000000d0, 8.00000000d0, 8.50000000d0, 9.00000000d0, 1 9.50000000d0, 1 10.00000000d0/ data (api(k,1),k=1,15)/ 1.40664579015155d+00, 1 -6.86512146887111d-01, 1.69246971596237d-01, 1 -5.78296371689928d-02, 1.41994990654387d-02, 1 -3.58707552829567d-03, 2.62317648943376d-03, 1 1.99775289651861d-03, -1.50807856319781d-03, 1 3.91929569266405d-03, -3.32388808141673d-03, 1 4.66639895422935d-03, -3.66389589099166d-03, 1 3.56026507092998d-03, 1 -3.73912811913370d-03/ data (bpi(k,1),k=1,15)/ -1.18236703482005d+01, 1 7.01475108522291d+00, -1.97071965888821d+00, 1 7.54199646305452d-01, -2.18193692863267d-01, 1 4.86049260438173d-02, -5.38642322491283d-02, 1 -4.26066075766105d-02, 2.57571058881334d-02, 1 -8.82177534854218d-02, 7.47538814320476d-02, 1 -1.17013007424226d-01, 9.54095111297604d-02, 1 -9.96428348429044d-02, 1 1.08389871074743d-01/ data (cpi(k,1),k=1,15)/ 3.27437431755563d+01, 1 -2.37715211247154d+01, 7.67762647967393d+00, 1 -3.22205074110083d+00, 1.15371928515846d+00, 1 -1.80273809376953d-01, 3.83306561234267d-01, 1 3.15760813199173d-01, -1.28603324321650d-01, 1 6.69220691293244d-01, -5.53066570587774d-01, 1 9.81068540262420d-01, -8.24522867446461d-01, 1 9.30948246307526d-01, 1 -1.04536245991012d+00/ data (dpi(k,1),k=1,15)/ -2.99402587337150d+01, 1 2.65750055663193d+01, -1.01156666386508d+01, 1 4.41723632232276d+00, -2.14641871703931d+00, 1 7.69031071774746d-02, -9.56327572272116d-01, 1 -8.21236076202368d-01, 1.41552888422282d-01, 1 -1.72003648133822d+00, 1.33568167335206d+00, 1 -2.75534528889861d+00, 2.36049703292267d+00, 1 -2.90591630831811d+00, 1 3.35240092801266d+00/ c c ***** 2.5 .le. r .le. 10.0 c c************ singlet pi ********************************************** c spline fit data for singlet pi state data (rrpi(k,2),k=1,16)/ 2.50000000d0, 3.00000000d0, 1 3.50000000d0, 4.00000000d0, 4.50000000d0, 5.00000000d0, 1 5.50000000d0, 6.00000000d0, 6.50000000d0, 7.00000000d0, 1 7.50000000d0, 8.00000000d0, 8.50000000d0, 9.00000000d0, 1 9.50000000d0, 1 10.00000000d0/ data (api(k,2),k=1,15)/ -2.77185080891272d-01, 1 1.24792182292354d-01, -3.79989317569263d-02, 1 1.64983273305613d-02, -3.63497451888553d-03, 1 3.18857576214450d-03, 6.14043870009382d-04, 1 -2.50883239588251d-04, -1.07569640668568d-03, 1 3.26656951340912d-03, -4.99151355197505d-03, 1 3.55842297301437d-03, -2.03289096694223d-03, 1 5.84099197132516d-04, 1 -8.81603294458923d-05/ data (bpi(k,2),k=1,15)/ 2.34159438560849d+00, 1 -1.27620098305862d+00, 4.33105714465670d-01, 1 -2.20861394586800d-01, 5.09381803818201d-02, 1 -5.14150738340400d-02, -8.93529761364042d-03, 1 6.63339035917943d-03, 2.27172471176436d-02, 1 -6.84703372047122d-02, 1.17336531767175d-01, 1 -8.78619448333917d-02, 5.47165606360720d-02, 1 -1.59421737942291d-02, 1 3.21722271333219d-03/ data (cpi(k,2),k=1,15)/ -6.51075166131056d+00, 1 4.34263444469104d+00, -1.63993899664402d+00, 1 9.75929439565896d-01, -2.47168647792892d-01, 1 2.64597623286416d-01, 3.09588540742156d-02, 1 -6.24532737627073d-02, -1.66998342692727d-01, 1 4.71314747563762d-01, -9.22236769725405d-01, 1 7.19351043079136d-01, -4.92566253411310d-01, 1 1.43362356461400d-01, 1 -3.86519103604335d-02/ data (dpi(k,2),k=1,15)/ 5.97293113214104d+00, 1 -4.88045497381495d+00, 2.09921404104722d+00, 1 -1.38861054055162d+00, 4.46036590479121d-01, 1 -4.06907194649573d-01, 2.14305489043840d-02, 1 2.08254804577445d-01, 4.34769120591552d-01, 1 -1.05462809000094d+00, 2.42925070320787d+00, 1 -1.94831679758661d+00, 1.48544887578916d+00, 1 -4.22336953821324d-01, 1 1.54041557778821d-01/ c c ***** r .gt. 10.0 c parameters for large r exponential fit c pi = ehpi1(1,i)*exp(ehpi2)*r)) c i = 1 for triplet c i = 2 for singlet c data ehpi1/ 1 -2.14185204954621d-01, -5.05935638470266d-01, c 1.22392238826278d+00, -7.02363835654729d-01/ c c********************************************************************* c c data for fit of nah+ curve from calculation 2 c c ***** r .lt. 2.5 c c parameters for small r exponential fit c nah+ = ehi2(1)*exp(ehi2(2)*r) data ehi2/1.02092872504869d+02, -1.68250078007588d+00/ c c ***** 2.5 .le. r .le. 9.5 c c spline fit data for nah+ state c data nri/15/ data (rri(k),k=1,15)/ 2.50000000d0, 3.00000000d0, 1 3.50000000d0, 4.00000000d0, 4.50000000d0, 5.00000000d0, 1 5.50000000d0, 6.00000000d0, 6.50000000d0, 7.00000000d0, 1 7.50000000d0, 8.00000000d0, 8.50000000d0, 9.00000000d0, 1 9.50000000d0/ data (ai(k),k=1,14)/ 4.58324775373747d-01, 1 -1.11667052461419d-01, 1.23564674870313d-02, 1 -2.33159479101869d-02, -7.67649133464088d-03, 1 -5.86678526425627d-03, -2.88144920008683d-04, 1 1.23444866412076d-03, 1.01616966459857d-03, 1 9.15070963114831d-04, 1.83479540541567d-04, 1 3.85679575222579d-03, -6.41558390749003d-03, 1 7.60754501859345d-03/ data (bi(k),k=1,14)/ -3.92857277065752d+00, 1 1.20135367987947d+00, -1.00893279584461d-01, 1 3.27175705183869d-01, 1.16043041413155d-01, 1 8.88974503572775d-02, -3.15011532317655d-03, 1 -3.05567998376164d-02, -2.63003593469167d-02, 1 -2.41772866157492d-02, -7.71647960778510d-03, 1 -9.58760686885594d-02, 1.66069612635242d-01, 1 -2.12554868370526d-01/ data (ci(k),k=1,14)/ 1.10492743149960d+01, 1 -4.34050503661535d+00, 2.17359321508336d-01, 1 -1.49491661756507d+00, -5.44819630596887d-01, 1 -4.09091675317507d-01, 9.71699359250100d-02, 1 2.61610043011663d-01, 2.33943179822125d-01, 1 2.19081670703968d-01, 9.56256181442439d-02, 1 8.00902330790446d-01, -1.42563596046187d+00, 1 1.98198436859005d+00/ data (di(k),k=1,14)/ -1.02309305860795d+01, 1 5.15884876546741d+00, -1.58659652322245d-01, 1 2.12437493309920d+00, 6.99229452652538d-01, 1 4.73016193854468d-01, -4.55130093419628d-01, 1 -7.84010307591466d-01, -7.24065437347601d-01, 1 -6.89388582738616d-01, -3.80748451340477d-01, 1 -2.26148635172272d+00, 4.04703880680015d+00, 1 -6.17582218031447d+00/ c c ***** r.gt. 9.5 c c nah+ = -alfhh/r**4 c data alfhh/61.2261225d0/ c***************************************************************************** c spline fit data for delta=s(sup-1/2)*h*s(sup-1/2) c for singlet sigma and triplet sigma of mh c triplet from nt75 2/ 7/81 data (rm2(i),i= 1,54)/ 1 2.0000000000000d-01,2.5000000000000d-01,3.0000000000000d-01, 1 3.5000000000000d-01,4.0000000000000d-01,4.5000000000000d-01, 1 5.0000000000000d-01,5.5000000000000d-01,6.0000000000000d-01, 1 6.5000000000000d-01,7.0000000000000d-01,7.5000000000000d-01, 1 8.0000000000000d-01,8.5000000000000d-01,9.0000000000000d-01, 1 9.5000000000000d-01,1.0000000000000d+00,1.0500000000000d+00, 1 1.1000000000000d+00,1.1500000000000d+00,1.2000000000000d+00, 1 1.2500000000000d+00,1.3000000000000d+00,1.3500000000000d+00, 1 1.4000000000000d+00,1.4500000000000d+00,1.5000000000000d+00, 1 1.5500000000000d+00,1.6000000000000d+00,1.6500000000000d+00, 1 1.7000000000000d+00,1.7500000000000d+00,1.8000000000000d+00, 1 1.8500000000000d+00,1.9000000000000d+00,1.9500000000000d+00, 1 2.0000000000000d+00,2.0500000000000d+00,2.1000000000000d+00, 1 2.1500000000000d+00,2.2000000000000d+00,2.2500000000000d+00, 1 2.3000000000000d+00,2.3500000000000d+00,2.4000000000000d+00, 1 2.4500000000000d+00,2.5000000000000d+00,2.5500000000000d+00, 1 2.6000000000000d+00,2.6500000000000d+00,2.7000000000000d+00, 8 2.7500000000000d+00,2.8000000000000d+00,2.8500000000000d+00/ data (rm2(i),i= 55,108)/ 1 2.9000000000000d+00,2.9500000000000d+00,3.0000000000000d+00, 1 3.0500000000000d+00,3.1000000000000d+00,3.1500000000000d+00, 1 3.2000000000000d+00,3.2500000000000d+00,3.3000000000000d+00, 1 3.3500000000000d+00,3.4000000000000d+00,3.4500000000000d+00, 1 3.5000000000000d+00,3.5500000000000d+00,3.6000000000000d+00, 1 3.6500000000000d+00,3.7000000000000d+00,3.7500000000000d+00, 1 3.8000000000000d+00,3.8500000000000d+00,3.9000000000000d+00, 1 3.9500000000000d+00,4.0000000000000d+00,4.0500000000000d+00, 1 4.1000000000000d+00,4.1500000000000d+00,4.2000000000000d+00, 1 4.2500000000000d+00,4.3000000000000d+00,4.3500000000000d+00, 1 4.4000000000000d+00,4.4500000000000d+00,4.5000000000000d+00, 1 4.5500000000000d+00,4.6000000000000d+00,4.6500000000000d+00, 1 4.7000000000000d+00,4.7500000000000d+00,4.8000000000000d+00, 1 4.8500000000000d+00,4.9000000000000d+00,4.9500000000000d+00, 1 5.0000000000000d+00,5.0500000000000d+00,5.1000000000000d+00, 1 5.1500000000000d+00,5.2000000000000d+00,5.2500000000000d+00, 1 5.3000000000000d+00,5.3500000000000d+00,5.4000000000000d+00, 8 5.4500000000000d+00,5.5000000000000d+00,5.5500000000000d+00/ data (rm2(i),i=109,162)/ 1 5.6000000000000d+00,5.6500000000000d+00,5.7000000000000d+00, 1 5.7500000000000d+00,5.8000000000000d+00,5.8500000000000d+00, 1 5.9000000000000d+00,5.9500000000000d+00,6.0000000000000d+00, 1 6.0500000000000d+00,6.1000000000000d+00,6.1500000000000d+00, 1 6.2000000000000d+00,6.2500000000000d+00,6.3000000000000d+00, 1 6.3500000000000d+00,6.4000000000000d+00,6.4500000000000d+00, 1 6.5000000000000d+00,6.5500000000000d+00,6.6000000000000d+00, 1 6.6500000000000d+00,6.7000000000000d+00,6.7500000000000d+00, 1 6.8000000000000d+00,6.8500000000000d+00,6.9000000000000d+00, 1 6.9500000000000d+00,7.0000000000000d+00,7.0500000000000d+00, 1 7.1000000000000d+00,7.1500000000000d+00,7.2000000000000d+00, 1 7.2500000000000d+00,7.3000000000000d+00,7.3500000000000d+00, 1 7.4000000000000d+00,7.4500000000000d+00,7.5000000000000d+00, 1 7.5500000000000d+00,7.6000000000000d+00,7.6500000000000d+00, 1 7.7000000000000d+00,7.7500000000000d+00,7.8000000000000d+00, 1 7.8500000000000d+00,7.9000000000000d+00,7.9500000000000d+00, 1 8.0000000000000d+00,8.1000000000000d+00,8.2000000000000d+00, 8 8.3000000000000d+00,8.4000000000000d+00,8.5000000000000d+00/ data (rm2(i),i=163,216)/ 1 8.6000000000000d+00,8.7000000000000d+00,8.8000000000000d+00, 1 8.9000000000000d+00,9.0000000000000d+00,9.1000000000000d+00, 1 9.2000000000000d+00,9.3000000000000d+00,9.4000000000000d+00, 1 9.5000000000000d+00,9.6000000000000d+00,9.7000000000000d+00, 1 9.8000000000000d+00,9.9000000000000d+00,1.0000000000000d+01, 1 1.0100000000000d+01,1.0200000000000d+01,1.0300000000000d+01, 1 1.0400000000000d+01,1.0500000000000d+01,1.0600000000000d+01, 1 1.0700000000000d+01,1.0800000000000d+01,1.0900000000000d+01, 1 1.1000000000000d+01,1.1100000000000d+01,1.1200000000000d+01, 1 1.1300000000000d+01,1.2000000000000d+01,1.3000000000000d+01, 1 1.4000000000000d+01,1.5000000000000d+01,1.6000000000000d+01, 1 1.7000000000000d+01,1.8000000000000d+01,1.9000000000000d+01, 1 2.0000000000000d+01,2.1000000000000d+01,2.2000000000000d+01, 1 2.3000000000000d+01,2.4000000000000d+01,2.5000000000000d+01, 1 2.6000000000000d+01,2.7000000000000d+01,2.8000000000000d+01, 1 2.9000000000000d+01,3.0000000000000d+01,3.7500000000000d+01, 1 4.5000000000000d+01,5.2500000000000d+01,6.0000000000000d+01, 8 6.7500000000000d+01,7.5000000000000d+01,9.5000000000000d+01/ data (a21(i),i= 1,54)/ 1 -1.6165349090295d+07,-2.0879576423080d+07,-4.3797807583116d+06, 1 -3.1654193921855d+06,-1.1778895994639d+06,-6.8976711613401d+05, 1 -3.3823339055283d+05,-1.9215109376397d+05,-1.0642547049925d+05, 1 -6.2466715822625d+04,-3.7029448524595d+04,-2.2538273850285d+04, 1 -1.3921812386686d+04,-8.7717557344274d+03,-5.5983814616246d+03, 1 -3.6196079606031d+03,-2.3668939802948d+03,-1.5654891105666d+03, 1 -1.0470885140099d+03,-7.0885625405103d+02,-4.8710132649331d+02, 1 -3.3929641278628d+02,-2.4014271987807d+02,-1.7243904935379d+02, 1 -1.2651608861763d+02,-9.1422576878821d+01,-6.3881367844550d+01, 1 -4.0643272704724d+01,-2.1333352434992d+01,-1.1393698369012d+00, 1 1.8246339858249d+01,3.6271431181274d+01,5.0778710506160d+01, 1 6.4280121951468d+01,7.6019006560044d+01,7.1476657106703d+01, 1 7.5350289270366d+01,7.0628209216521d+01,5.0690640306806d+01, 1 2.8309583247032d+01,1.0306581569994d+01,-3.0859362447536d+01, 1 2.1623648577518d+01,-4.6311645027021d+02,1.0699159185563d+02, 1 1.7950721830991d+01,1.7606999741369d+01,4.6377895887182d-01, 1 -5.5059179555988d-01,-6.2264544997249d-01,4.2697513393920d-01, 8 2.4894029596131d+00,2.8923893070215d+00,2.2728447041901d+00/ data (a21(i),i= 55,108)/ 1 1.4802126001738d+01,-1.3696161007556d+01,-2.9211955659235d-01, 1 -3.0002928815144d+01,-2.1493682481577d-01,5.3680074332969d+01, 1 -5.8829160265486d+01,1.6078863300964d+01,1.0651063952011d+01, 1 -1.7553353371021d+01,4.4436307889770d+01,-9.2411950179919d+01, 1 7.4643162888844d+01,-1.4724302131565d+01,-3.6939873185850d+00, 1 7.0089292061809d+00,-3.2276435963139d+00,-2.2336120940545d-01, 1 1.1385573202754d+00,3.0441432025887d-01,1.7973617042313d-01, 1 -1.9749480799081d-01,-5.0734224691874d-01,-3.3137134755266d-01, 1 3.8160576220065d-02,-2.8245367611240d-02,-9.8427008937928d-02, 1 -1.3532015224734d-01,-1.2182617811710d-01,-1.3124548726285d-01, 1 -1.2582558576838d-01,-1.6239419828199d-01,-2.1746819868971d-01, 1 -1.8956215610774d-01,-1.9208045705303d-01,-1.9209541025456d-01, 1 -1.6787206218420d-01,-1.5593562718036d-01,-1.4570947581332d-01, 1 -1.3456650799721d-01,-1.0341529916800d-01,-1.3931510979846d-01, 1 -1.1946850283107d-01,-1.1164518172369d-01,-1.1881832353661d-01, 1 -1.1288671778161d-01,-1.0267230320621d-01,-9.4513207922339d-02, 1 -8.3355520105649d-02,-7.5282724855001d-02,-7.9842332385751d-02, 8 -7.3048670947579d-02,-6.4644858704277d-02,-4.7002351530808d-02/ data (a21(i),i=109,162)/ 1 -3.8644139827326d-02,-3.6180771716873d-02,-2.6106995333979d-02, 1 -1.7404874478812d-02,-1.3410910257384d-02,-8.8885291272017d-03, 1 9.8489192098508d-03,-2.2874707936084d-03,-7.2725541108735d-03, 1 -1.8296953813208d-02,-1.0751520555353d-02,1.7744626729424d-03, 1 9.0177217303077d-03,-1.2197810505854d-02,-2.2442655029401d-02, 1 1.5744083921200d-02,2.9552142635154d-02,4.3256409196991d-03, 1 1.3119647888471d-04,3.7512833743629d-03,3.7505402185792d-03, 1 7.5435570623105d-03,1.1930509235318d-02,1.5393696229403d-02, 1 1.4505232470443d-02,1.4551015127504d-02,1.4024973003682d-02, 1 1.8567592047201d-02,2.0196444582387d-02,1.0001217240421d-02, 1 -1.1279582045267d-02,-6.7801540388940d-03,-1.0387873365696d-02, 1 -8.6478870323030d-03,-8.4451948372194d-03,-4.7200981786904d-03, 1 -9.2951883121764d-04,-5.0319713692553d-04,3.2515382798999d-04, 1 -2.6424725149317d-04,4.2633859407807d-03,8.6675265783154d-03, 1 8.3280352202973d-03,9.2620120961481d-03,8.2293141336187d-03, 1 2.1504932023152d-02,1.5577243780210d-02,3.8101745438905d-02, 1 -2.4632290821802d-02,5.9884511894375d-02,-2.8643846919361d-01, 8 7.3093991655974d-01,-7.1938534156229d-01,1.9842767506841d+00/ data (a21(i),i=163,216)/ 1 -7.9621710813300d+00,4.7858496831119d+00,4.6632093416302d+00, 1 -3.7846811409119d+00,-1.0226661863834d-02,4.7489261232952d-01, 1 2.5795259833732d-01,3.9645032329557d-01,-6.9786224115681d-01, 1 -1.3942210669125d-01,3.6325814622800d-01,-9.7593120349157d-02, 1 2.4961987478606d-02,-8.7539487315608d-03,1.1038857693827d-03, 1 -1.7341973462559d-03,-1.5218177741053d-03,-2.0592586773771d-03, 1 -2.3270771286860d-03,-2.5980024000576d-03,-2.7999605247893d-03, 1 -2.9525835164619d-03,-3.0584903446376d-03,-3.1018128710295d-03, 1 -1.8739046024010d-03,-1.5799349376458d-03,-2.3033351573832d-03, 1 -1.0919945071525d-03,9.1072708062917d-04,1.2000061497776d-03, 1 7.7480465285500d-04,5.4362641224723d-04,4.0055196899477d-04, 1 3.0866789941027d-04,2.4548117300446d-04,1.9943440821331d-04, 1 1.6433979932529d-04,1.3669226709418d-04,1.1461728158193d-04, 1 9.6334350582704d-05,8.2611527960188d-05,6.8761559838879d-05, 1 5.9236004268667d-05,5.2196372086897d-05,3.9127543287305d-05, 1 5.6664883118188d-05,2.1929916806303d-05,8.7528327830287d-06, 1 4.5991146687190d-06,2.4096725050136d-06,1.4961559792044d-06, 8 5.8921757790381d-07,7.7973762400949d-07,-2.0969589219776d-99/ data (b21(i),i= 1,54)/ 1 1.6787549003530d+07,2.0323219503133d+07,5.4734034047821d+06, 1 4.1983239703446d+06,1.8132882190692d+06,1.1543228665711d+06, 1 6.2702227819723d+05,3.8598648849464d+05,2.3168036661755d+05, 1 1.4596079499777d+05,9.2542533671695d+04,5.9937390654368d+04, 1 3.9257883141650d+04,2.6125238678336d+04,1.7557128141734d+04, 1 1.1917623663800d+04,8.1594817228607d+03,5.6350563832065d+03, 1 3.9243344145625d+03,2.7574331177000d+03,1.9591153784890d+03, 1 1.4048469520854d+03,1.0181475497418d+03,7.4394768411741d+02, 1 5.5107124902475d+02,3.9841447296032d+02,2.7447903230560d+02, 1 1.6642188990499d+02,7.3734272609899d+01,-2.6225941251047d+01, 1 -1.2509306069671d+02,-2.1972479014297d+02,-2.9806409849767d+02, 1 -3.7299693201943d+02,-4.3990857428858d+02,-4.1333582998643d+02, 1 -4.3657762296850d+02,-4.0753683063723d+02,-2.8193014650553d+02, 1 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2.0942342580757d+00,2.5824252351344d+00,3.3259242406416d+00, 1 2.9450067593962d+00,2.9797593124413d+00,2.9799679096026d+00, 1 2.6384187018092d+00,2.4683245030037d+00,2.3210679233177d+00, 1 2.1589377415927d+00,1.7010149718015d+00,2.2341271596660d+00, 1 1.9364280551540d+00,1.8179047403767d+00,1.9276538101147d+00, 1 1.8360105011996d+00,1.6766656338229d+00,1.5481598831013d+00, 1 1.3707526468152d+00,1.2411842830418d+00,1.3150499250403d+00, 8 1.2039735605257d+00,1.0653106585107d+00,7.7156291407127d-01/ data (b21(i),i=109,162)/ 1 6.3114495745220d-01,5.8939086797983d-01,4.1712929183168d-01, 1 2.6701770707944d-01,1.9752272962630d-01,1.1815494079131d-01, 1 -2.1349789477587d-01,3.1366667867527d-03,9.2868166497905d-02, 1 2.9296102109604d-01,1.5487959247679d-01,-7.6224798086227d-02, 1 -2.1094941655374d-01,1.8684181287589d-01,3.8046937437168d-01, 1 -3.4698800264017d-01,-6.1210272994917d-01,-1.2396992175312d-01, 1 -4.2178255156945d-02,-1.1331296265333d-01,-1.1329824816887d-01, 1 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