화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.16, 7796-7801, 1999
Global nine-dimensional potential energy surface for the H-5 system. II. Fit to an analytical expression
A global nine-dimensional potential energy surface (GPES) for the adiabatic ground state of the H-5 system which fits the ab initio data, reported in the previous paper of this series, has been obtained (root-mean-square error 2.2 kcal/mol). The global fitting procedure is an extension of the corresponding procedure for triatomic and tetra-atomic systems including the functional form previously proposed by the authors. The H-5 GPES obtained here is totally symmetric with respect to permutations of the hydrogen atoms and satisfies the criteria needed to be used in scattering calculations.