PREPOT has been called for ClHBr potential - LEPS functional form 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: 0.15400 0.15400 0.15400 J. A. Kaye, A. Kuppermann, Chem. Phys. Lett. 92, 574(1982) [Sato]; D. J. Douglas, J. C. Polanyi, J. J. Sloan, Chem. Phys. 13,15(1976) [Morse]. S. Sato, JCP, 23,2465(1955) [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 1.14681458337066 Derivative 0.68761708197 -0.65133746661 0.00000000000 Derivative 1.50785935664 0.23452293862 0.00000000000 Derivative -2.19547643861 0.41681452799 0.00000000000