Theoretical studies of molecular interactions

Conference · Wed Dec 01 00:00:00 EST 1993

OSTI ID:139904

Lester, Jr, W A ^[1]

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1. Univ. of California, Berkeley (United States)

This research program is directed at extending fundamental knowledge of atoms and molecules including their electronic structure, mutual interaction, collision dynamics, and interaction with radiation. The approach combines the use of ab initio methods--Hartree-Fock (HF) multiconfiguration HF, configuration interaction, and the recently developed quantum Monte Carlo (MC)--to describe electronic structure, intermolecular interactions, and other properties, with various methods of characterizing inelastic and reaction collision processes, and photodissociation dynamics. Present activity is focused on the development and application of the QMC method, surface catalyzed reactions, and reorientation cross sections.

• Research Organization: Brookhaven National Lab. (BNL), Upton, NY (United States)
• OSTI ID: 139904
• Report Number(s): BNL-48923; CONF-9306172-; ON: DE93015758; TRN: 93:002191-0058
• Resource Relation: Conference: 15. combustion research contractors` meeting, Lake Harmony, PA (United States), 2-4 Jun 1993; Other Information: PBD: 1993; Related Information: Is Part Of Fifteenth combustion research conference; PB: 391 p.
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
66 PHYSICS
HETEROGENEOUS CATALYSIS
MATHEMATICAL MODELS
HYDROGEN
LITHIUM COMPOUNDS
LITHIUM CARBIDES
MONTE CARLO METHOD
PHOTOCHEMICAL REACTIONS
COMBUSTION
ELECTRONIC STRUCTURE
DYNAMICS
CONFIGURATION INTERACTION
CROSS SECTIONS
HARTREE-FOCK METHOD
ATOM-MOLECULE COLLISIONS
DISSOCIATION
HELIUM
ALKYL RADICALS
QUANTUM MECHANICS