Strong electron correlations in cobalt valence tautomers

M. X. LaBute; R. V. Kulkarni; R. G. Endres; D. L. Cox

doi:10.1063/1.1446023

Strong electron correlations in cobalt valence tautomers

M. X. LaBute
, R. V. Kulkarni
, R. G. Endres
, D. L. Cox

Physics

University of California at Davis

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

Abstract

The cobalt based valence tautomer molecules, such as Co(SQ)₂, were discussed using density functional theory (DFT) and variational configuration interaction (VCI) approaches. It was found that the charge transfer picture based upon formal valence arguments succeeded qualitatively while failing quantitatively. The analysis suggested that the high-temperature, high spin phase was strongly mixed valent, with about 30% admixture of Co (II) into the predominantly Co(II) ground state.

Original language	English
Pages (from-to)	3681-3689
Number of pages	9
Journal	Journal of Chemical Physics
Volume	116
Issue number	9
DOIs	https://doi.org/10.1063/1.1446023
State	Published - Mar 1 2002

ASJC Scopus Subject Areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1446023

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abstract = "The cobalt based valence tautomer molecules, such as Co(SQ)2, were discussed using density functional theory (DFT) and variational configuration interaction (VCI) approaches. It was found that the charge transfer picture based upon formal valence arguments succeeded qualitatively while failing quantitatively. The analysis suggested that the high-temperature, high spin phase was strongly mixed valent, with about 30\% admixture of Co (II) into the predominantly Co(II) ground state.",

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AB - The cobalt based valence tautomer molecules, such as Co(SQ)2, were discussed using density functional theory (DFT) and variational configuration interaction (VCI) approaches. It was found that the charge transfer picture based upon formal valence arguments succeeded qualitatively while failing quantitatively. The analysis suggested that the high-temperature, high spin phase was strongly mixed valent, with about 30% admixture of Co (II) into the predominantly Co(II) ground state.

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Strong electron correlations in cobalt valence tautomers

Abstract

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