*****Potential Energy Surface *****

    ClHBr BLM extended LEPS potential energy surface

    Parameters:
    Bond                                     Cl-H        H-Br      Br-Cl
    Dissociation energies (kcal/mol):       106.40000   90.24000   52.09000
    Equilibrium bond lengths (Angstroms):     1.27500    1.41400    2.13600
    Morse beta parameters (Angstroms**-1):    1.86700    1.85100    1.92300
    Sato parameters:                          0.02000    0.02000    0.00000

 *****


  V. K. Babamov, V. Lopez, R. A. Marcus, JCP 78,                             
  5621(1983) [Sato]; D. J. Douglas, J. C. Polanyi,                           
  P. J. Kuntz, E. M. Nemth, J. C. Polanyi,                                   
  S. D. Rosner, C. E. Young, JCP, 44,1168(1966)                              
  [Functional Form]                                                          


   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       Cl                                  Cl
  Atom  2 is       H                                   H 
  Atom  3 is       Br                                  Br


  Atom  1  Cl is a member of Reactant #1
  Atom  2  H  is a member of Reactant #2
  Atom  3  Br 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
  Cl

  Reactant #2
  H Br

  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         1.40574663712853

  Derivative          0.92506355657    -0.88380818417     0.00000000000
  Derivative          1.71785477227     0.32767540559     0.00000000000
  Derivative         -2.64291832884     0.55613277857     0.00000000000