Theoretical studies of potential energy surfaces

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

OSTI ID:139885

Harding, L B ^[1]

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1. Argonne National Laboratory, IL (United States)

The goal of this program is to calculate accurate potential energy surfaces (PES) for both reactive and nonreactive systems. To do this the electronic Schrodinger equation must be solved. Our approach to this problem starts with multiconfiguration self-consistent field (MCSCF) reference wavefunctions. These reference wavefunctions are designed to be sufficiently flexible to accurately describe changes in electronic structure over a broad range of geometries. Electron correlation effects are included via multireference, singles and doubles configuration interaction (MRSDCI) calculations. With this approach, the authors are able to provide useful predictions of the energetics for a broad range of systems.

• Research Organization: Brookhaven National Lab. (BNL), Upton, NY (United States)
• OSTI ID: 139885
• Report Number(s): BNL-48923; CONF-9306172-; ON: DE93015758; TRN: 93:002191-0039
• 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
CARBON
CHEMICAL REACTIONS
HYDROGEN
ARGON
OXYGEN
CHLORINATED ALIPHATIC HYDROCARBONS
DISSOCIATION
FLUORINATED ALIPHATIC HYDROCARBONS
METHOXY RADICALS
METHYLENE RADICALS
POTENTIAL ENERGY
COMBUSTION
SELF-CONSISTENT FIELD
ELECTRONIC STRUCTURE
ELECTRON CORRELATION
CONFIGURATION INTERACTION
MATHEMATICAL MODELS
SCHROEDINGER EQUATION
WAVE FUNCTIONS
REACTION INTERMEDIATES