Electron--gas plus damped-dispersion calculation of the N/sub 2/--N/sub 2/ interaction

Journal Article · Thu May 15 04:00:00 EDT 1986 · J. Chem. Phys.; (United States)

OSTI ID:5715760

LeSar, R; Shaw, M S

We present the results of a calculation of the N/sub 2/--N/sub 2/ intermolecular potential using the modified Gordon--Kim (electron--gas) model with damped-dispersion terms (MGKD potential). The calculated potential agrees well in the well region with other proposed potentials. An analytical form that fits the potential with an average error of 0.2% from the well region to 30 kK on the repulsive wall is given. Solid-state properties, such as the 0 K phase diagram and the pressure--volume curve, are calculated and are in good agreement with experiment. As a test of the repulsive region, the shock Hugoniot calculated with this potential is compared with experiment and also shows good agreement.

• Research Organization: Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545
• OSTI ID: 5715760
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 84:10; 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
DIAGRAMS
ELECTRON GAS
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FLUIDS
GASES
INTERMOLECULAR FORCES
NITROGEN
NONMETALS
PHASE DIAGRAMS
PHYSICAL PROPERTIES
POTENTIALS
THERMODYNAMIC PROPERTIES