Intermolecular potential energy surfaces from electron gas methods. III. Angle, distance, and vibrational dependence of the Ar--CO interaction

Journal Article · Sun Oct 01 04:00:00 EDT 1978 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.436978· OSTI ID:6638190

Parker, G A; Pack, R T

Angle, distance, and vibrational coordinate dependent Ar--CO intermolecular potentials, suitable for studies of rotationally and vibrationally inelastic Ar--CO collisions, are presented. The short range repulsive interaction is calculated using the electron gas model and tested against accurate ab initio SCF results at a few points; agreement is very good. Semiempirical van der Waals coefficients C/sub 6/ through C/sub 8/ for the long range attractive interaction of CO with He, Ne, Ar, Kr, and Xe are also determined. The resulting long and short range potentials are joined together in two different ways to give complete potentials which are smooth and reasonable everywhere and give second virial coefficients in excellent agreement with experiment.

• Research Organization: Theoretical Division, University of California, Los Alamos Scientific Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 6638190
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 69:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640300* -- Atomic
Molecular & Chemical Physics
74 ATOMIC AND MOLECULAR PHYSICS
ARGON
ATOM COLLISIONS
ATOM-MOLECULE COLLISIONS
CARBON COMPOUNDS
CARBON MONOXIDE
CARBON OXIDES
CHALCOGENIDES
COLLISIONS
ELEMENTS
ENERGY LEVELS
EXCITED STATES
INELASTIC SCATTERING
INTERATOMIC FORCES
MOLECULE COLLISIONS
NONMETALS
OXIDES
OXYGEN COMPOUNDS
RARE GASES
ROTATIONAL STATES
SCATTERING
VIBRATIONAL STATES