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

Research output: Contribution to journal › Article › peer-review

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 (ΔE_ST) for CH₂, CH(SiH ₃), CF₂, CC1₂, CHF, and CHC1 are reported. They are in good agreement with available experimental data.

Original language	English
Pages (from-to)	1752-1763
Number of pages	12
Journal	Journal of Chemical Physics
Volume	88
Issue number	3
DOIs	https://doi.org/10.1063/1.454099
Publication status	Published - 1 Jan 1988
Externally published	Yes

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title = "Correlation-consistent singlet-triplet gaps in substituted carbenes",

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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N2 - 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.

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

Abstract

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