PREPOT has been called for the A ' OH2 potential energy surface M2 Potential parameters for the collinear part of the potential Title in potential data file: O+H2 MAB 9-12-79 D1INF, R1INF, B1INF, D2INF, R2INF, B2INF, A1INF, A2INF (kcal/mol): 95.30000 0.76000 2.02020 92.40000 0.98000 2.41105 0.00000 0.00000 R1S, R2S, VSP, ALPH1, ALPH2 (ANG/KCAL): 2.21208 2.21531 95.30000 1.60000 1.60000 Note: the pivot point is not fixed; VSP is the 3-body break-up energy NPHI = 11 I PHI BSP CSP 1 0.00000 94.77920 94.77920 1.45650 1.45650 2.04190 2.04190 2 10.00000 93.16200 -0.14783 1.47550 0.00114 1.98750 -0.00589 3 20.00000 90.35320 -0.00014 1.53050 0.00001 1.90540 0.00000 4 30.00000 85.17960 -0.00036 1.60640 -0.00001 1.67270 -0.00005 5 37.33000 82.72720 0.00145 1.63490 -0.00001 1.55400 0.00012 6 40.00000 83.04320 0.00115 1.63230 0.00000 1.53940 -0.00007 7 50.00000 88.55580 -0.00095 1.53460 -0.00004 1.74930 0.00028 8 60.00000 90.03100 -0.00498 1.39660 0.00008 2.01450 -0.00040 9 70.00000 91.29800 0.00592 1.29980 -0.00001 2.22710 0.00012 10 80.00000 91.84900 -0.00281 1.24380 -0.00002 2.34880 -0.00002 11 90.00000 92.09100 0.00100 1.22560 0.00001 2.38380 0.00001 K CSP 12 -0.27478E-03 -0.10398E-04 0.18135E-04 13 -0.57025E-05 0.80330E-05 -0.17472E-04 Parameters for the bending correction Bond O-H H-H H-O Equilibrium bond lengths (Angstroms): 0.96966 0.74144 0.96966 Dissociation energy (kcal/mol): 106.56000 109.47200 106.56000 Morse beta parameter (Angstroms**-1): 2.07942000E+00 Pauling parameter (Angstroms): 2.60000000E-01 RBB (Angstroms): 7.41440000E-01 Gamma for the bending correction: 1.54883000E-01 6.85243000E-01 -1.73902000E-01 B. C. Garrett, D. G. Truhlar Int. J. Quantum Chem. 29, 1463(1986) MAX. AND ACTUAL NO. OF EXCITED SURFACES: 0 0 MAX. AND ACTUAL ORDER OF DERIVATIVES: 1 1 The potential routine in POTLIB assumes a default labeling of the atoms. The user has made the following selection of atomic labels: DEFAULT USER-SELECTED Atom 1 is O O Atom 2 is H H Atom 3 is H H Atom 1 O is a member of Reactant #1 Atom 2 H is a member of Reactant #2 Atom 3 H is a member of Reactant #2 The Potential Energy is Zero for the following geometric arrangement: The reactants are at their equilibrium geometries, widely separated. Reactant #1 O Reactant #2 H H The default units are: BOHR FOR DISTANCE HARTREE FOR ENERGY The user has chosen units : BOHR FOR DISTANCE HARTREE FOR ENERGY To reset the zero-of-energy, assign a non-zero value to the variable ANUZERO. The value of ANUZERO will be SUBTRACTED from the energy calculated by this routine. GS Energy 0.07177586178282 Derivative 0.09177062117 -0.08436586508 0.00000000000 Derivative 0.03272259357 0.02717087979 0.00000000000 Derivative -0.12449321473 0.05719498529 0.00000000000