Theoretical characterization of the potential energy surface for NH + NO

Theoretical characterization of the potential energy surface for NH + NO

The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energe...

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Veröffentlicht in:The Journal of chemical physics 1993-01, Vol.98 (2), p.1170-1177
1. Verfasser: Walch, Stephen P.
Format: Artikel
Sprache:eng
Schlagworte:
Atomic And Molecular Physics
Effects of atomic and molecular interactions on electronic structure
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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Zusammenfassung:The potential energy surface for NH + NO was characterized using complete active space self-consistent field (CASSCF) gradient calculation to determine the stationary point geometries and frequencies followed by CASSCF/internally contracted configuration interaction calculations to refine the energetics. The present results are in qualitative accord with the BAC-MP4 calculations, but there are differences as large as 8 kcal/mol in the detailed energetics.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.464340