Theoretical studies of potential energy surfaces

Conference · Wed Dec 01 04:00:00 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., Upton, NY (United States)
• OSTI ID: 139885
• Report Number(s): BNL--48923; CONF-9306172--; ON: DE93015758
• Country of Publication: United States
• Language: English

Related Subjects

40 CHEMISTRY
ARGON
CARBON
CHEMICAL REACTIONS
CHLORINATED ALIPHATIC HYDROCARBONS
COMBUSTION
CONFIGURATION INTERACTION
DISSOCIATION
ELECTRON CORRELATION
ELECTRONIC STRUCTURE
FLUORINATED ALIPHATIC HYDROCARBONS
HYDROGEN
MATHEMATICAL MODELS
METHOXY RADICALS
METHYLENE RADICALS
OXYGEN
POTENTIAL ENERGY
REACTION INTERMEDIATES
SCHROEDINGER EQUATION
SELF-CONSISTENT FIELD
WAVE FUNCTIONS