Correlation-consistent singlet-triplet gaps in substituted carbenes

Emily A. Carter; William A. Goddard

doi:10.1063/1.454099

Correlation-consistent singlet-triplet gaps in substituted carbenes

Emily A. Carter
, William A. Goddard

California Institute of Technology
University of Colorado Boulder

Résultats de recherche: Contribution à un journal › Article › Revue par des pairs

173 Citations (Scopus)

Résumé

Ab initio GVB-CI (generalized valence bond with configuration interaction) and MCSCF (multiconfiguration self-consistent-field) wave functions are used to calculate electronic state splittings for the lowest singlet and triplet states of substituted carbenes. The calculations emphasize correlation consistency between the two electronic states, resulting in short CI expansions. The singlet-triplet gaps (ΔE_ST) for CH₂, CH(SiH ₃), CF₂, CC1₂, CHF, and CHC1 are reported. They are in good agreement with available experimental data.

langue originale	Anglais
Pages (de - à)	1752-1763
Nombre de pages	12
journal	Journal of Chemical Physics
Volume	88
Numéro de publication	3
Les DOIs	https://doi.org/10.1063/1.454099
état	Publié - 1 janv. 1988
Modification externe	Oui

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abstract = "Ab initio GVB-CI (generalized valence bond with configuration interaction) and MCSCF (multiconfiguration self-consistent-field) wave functions are used to calculate electronic state splittings for the lowest singlet and triplet states of substituted carbenes. The calculations emphasize correlation consistency between the two electronic states, resulting in short CI expansions. The singlet-triplet gaps (ΔEST) for CH2, CH(SiH 3), CF2, CC12, CHF, and CHC1 are reported. They are in good agreement with available experimental data.",

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AB - Ab initio GVB-CI (generalized valence bond with configuration interaction) and MCSCF (multiconfiguration self-consistent-field) wave functions are used to calculate electronic state splittings for the lowest singlet and triplet states of substituted carbenes. The calculations emphasize correlation consistency between the two electronic states, resulting in short CI expansions. The singlet-triplet gaps (ΔEST) for CH2, CH(SiH 3), CF2, CC12, CHF, and CHC1 are reported. They are in good agreement with available experimental data.

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Correlation-consistent singlet-triplet gaps in substituted carbenes

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