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Title: Theoretical studies of molecular interactions

Abstract

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.

Authors:
 [1]
  1. Univ. of California, Berkeley (United States)
Publication Date:
Research Org.:
Brookhaven National Lab., Upton, NY (United States)
OSTI Identifier:
139904
Report Number(s):
BNL-48923; CONF-9306172-
ON: DE93015758; TRN: 93:002191-0058
Resource Type:
Conference
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
Subject:
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

Citation Formats

Lester, W.A. Jr.. Theoretical studies of molecular interactions. United States: N. p., 1993. Web.
Lester, W.A. Jr.. Theoretical studies of molecular interactions. United States.
Lester, W.A. Jr.. Wed . "Theoretical studies of molecular interactions". United States. doi:. https://www.osti.gov/servlets/purl/139904.
@article{osti_139904,
title = {Theoretical studies of molecular interactions},
author = {Lester, W.A. Jr.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Dec 01 00:00:00 EST 1993},
month = {Wed Dec 01 00:00:00 EST 1993}
}

Conference:
Other availability
Please see Document Availability for additional information on obtaining the full-text document. Library patrons may search WorldCat to identify libraries that hold this conference proceeding.

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