Simple theoretical model for the van der Waals potential at intermediate distances. IV. The bond distance dependence of the potential hypersurfaces for He--H/sub 2/ and Ne--H/sub 2/ also for the repulsive region

Journal Article · Mon Mar 01 04:00:00 EST 1982 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.443284· OSTI ID:5671182

Tang, K T; Toennies, J P

A simple theory for the van der Waals potential in the region of the well minimum, which previously has been successfully applied to the prediction of the isotropic atom--atom (J. Chem. Phys. 66, 1496 (1977)) and the anisotropic atom--diatom potentials (J. Chem. Phys. 68, 5501 (1978); 74, 1148 (1981)), has been extended to calculate the full potential hypersurface including the H/sub 2/ bond distance dependence for He--H/sub 2/ and Ne--H/sub 2/. By taking advantage of the known potential parameters in the united atom limits He--He and Ne--He, respectively, the potential hypersurface is predicted over a wide range of bond distances. The model is modified to also provide a good estimate of the true potential in the repulsive region (Vapprox. =1 eV). The results for He--H/sub 2/ are compared with a recently calculated CI type hypersurface (Meyer, Hariharan, and Kutzelnigg, J. Chem. Phys. 73, 1880 (1980)) and found to be in good agreement in the region of intermediate distances of the center of masses (Rroughly-equal3.0 A), and for H/sub 2/ bond distances r in the range (0.50--1.00 A). The R dependence of the vibrational coupling matrix elements are presented for both systems and the implications for the vibrational relaxation rates of both systems are discussed.

• Research Organization: Max-Planck-Institut fuer Stroemungsforschung, D-3400 Goettingen, Federal Republic of Germany
• OSTI ID: 5671182
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 76:5; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
BOND LENGTHS
COLLISIONS
DIMENSIONS
ELEMENTS
ENERGY
FLUIDS
GASES
HELIUM
HYDROGEN
LENGTH
MOLECULE COLLISIONS
NEON
NONMETALS
POTENTIAL ENERGY
RARE GASES
VAN DER WAALS FORCES