Electron correlation effects on the N/sub 2/--N/sub 2/ interaction

Journal Article · Wed Aug 01 04:00:00 EDT 1984 · J. Chem. Phys.; (United States)

OSTI ID:6672700

Hay, P J; Pack, R T; Martin, R L

Ab initio self-consistent field, configuration interaction, and many-body perturbation theory methods are used to calculate the intermolecular potential between two nitrogen molecules. The emphasis is placed on the repulsive region important at the temperatures and pressures encountered in detonations. In addition, electron gas calculations are employed to fit and extend the ab initio data. We also generate effective spherical potentials which fit dilute gas virial, viscosity, and differential scattering data while being constrained by Hugoniot or ab initio data in the repulsive region. Finally, we discuss the roles of electron correlation and of many-body effects on the N/sub 2/--N/sub 2/ interaction. Comparisons are also made to the Ar/sub 2/ potential where similar ab initio calculations are compared to an accurate empirical potential.

• Research Organization: Theoretical Division, Los Alamos National Laboratory Los Alamos, New Mexico 87545
• OSTI ID: 6672700
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 81:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640304* -- Atomic
Molecular & Chemical Physics-- Collision Phenomena
74 ATOMIC AND MOLECULAR PHYSICS
CONFIGURATION INTERACTION
CORRELATIONS
ELECTRON CORRELATION
ELEMENTS
INTERMOLECULAR FORCES
NITROGEN
NONMETALS
POTENTIALS
SELF-CONSISTENT FIELD