Ne--H--H potential energy surface including electron correlation

Journal Article · Mon Sep 01 04:00:00 EDT 1975 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.431570· OSTI ID:7361079

Birks, J W; Johnston, H S; Schaefer, III, H F

An ab initio calculation of the Ne--H--H potential energy hypersurface for a wide range of H/sub 2/ internuclear separation (0.8 less than or equal to R less than or equal to 5.0 bohr) and Ne--H/sub 2/ separation (2.5 less than or equal to X less than or equal to 6.0 bohr) is reported. Calculations were carried out for both the collinear and perpendicular bisector geometries. For the perpendicular bisector geometry, the potential surface has the property previously found for He--H/sub 2/ of exerting a contractive force on the H/sub 2/ molecule as the noble gas atom approaches. The surface demonstrates a crossover point near 3.0 bohr where the contractive force changes to a stretching force. Analytic fits to the potential energy surface are presented and discussed in detail. In particular, the ''dumbbell'' model was not found to provide a good description of the potential surface. Because of the wide range in values of X and R for which points were calculated, the surface reported here should be useful for trajectory studies of diatomic dissociation and atom recombination. (auth)

• Research Organization: Univ. of California, Berkeley
• OSTI ID: 7361079
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 63:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
CORRELATIONS
ELECTRON CORRELATION
ENERGY
FUNCTIONS
HYDRIDES
HYDROGEN COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR STRUCTURE
NEON COMPOUNDS
NEON HYDRIDES
POTENTIAL ENERGY
RARE GAS COMPOUNDS
WAVE FUNCTIONS