Global nine-dimensional potential energy surface for the H-5 system. II. Fit to an analytical expression

Citation
C. Tablero et al., Global nine-dimensional potential energy surface for the H-5 system. II. Fit to an analytical expression, J CHEM PHYS, 110(16), 1999, pp. 7796-7801
Citations number
39
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF CHEMICAL PHYSICS
ISSN journal
00219606 → ACNP
Volume
110
Issue
16
Year of publication
1999
Pages
7796 - 7801
Database
ISI
SICI code
0021-9606(19990422)110:16<7796:GNPESF>2.0.ZU;2-E
Abstract
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 erro r 2.2 kcal/mol). The global fitting procedure is an extension of the corres ponding procedure for triatomic and tetra-atomic systems including the func tional 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. (C) 1 999 American Institute of Physics. [S0021-9606(99)30816-3].