The electronic structure of the creutz-taube ion: A hartree-fock-slater study

May Jo Ondrechen; Donald E. Ellis; Mark A. Ratner

doi:10.1016/0009-2614(84)85399-3

The electronic structure of the creutz-taube ion: A hartree-fock-slater study

May Jo Ondrechen^*, Donald E. Ellis, Mark A. Ratner

^*Corresponding author for this work

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

36 Scopus citations

Abstract

The Creutz-Taube ion, |(NH₃)₅|₂ pyrazine ⁵⁺, is studied using the first-principles HFS DVM Xα tecnique. A model based on three sites (two Ru centers and the pyrazine bridge) successfully explains the observed energy levels and the intervalance transfers band. A delocalized (Robin-Day III) ground state seems implied by these results, but definitive characterization awaits full vibronic treatment.

Original language	English (US)
Pages (from-to)	50-55
Number of pages	6
Journal	Chemical Physics Letters
Volume	109
Issue number	1
DOIs	https://doi.org/10.1016/0009-2614(84)85399-3
State	Published - Aug 3 1984

Funding

We are grateful to F. Kutzler, D. Richardson, P. Hale, and B-M. Hoffman for helpful discussions, and A. Ludi for a preprint of ref. [7] and to the h4RL program of the NSF for partial support of this research (Grant No. DMR-8 l-l 6972). Mary Jo Ondrechen thanks the donors to the Petroleum Research Fund, administered by the American Chemical Society and the American Association of University Women Educational Foundation for partial support of this work.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0009-2614(84)85399-3

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title = "The electronic structure of the creutz-taube ion: A hartree-fock-slater study",

abstract = "The Creutz-Taube ion, |(NH3)5|2 pyrazine 5+, is studied using the first-principles HFS DVM Xα tecnique. A model based on three sites (two Ru centers and the pyrazine bridge) successfully explains the observed energy levels and the intervalance transfers band. A delocalized (Robin-Day III) ground state seems implied by these results, but definitive characterization awaits full vibronic treatment.",

author = "Ondrechen, \{May Jo\} and Ellis, \{Donald E.\} and Ratner, \{Mark A.\}",

note = "Funding Information: We are grateful to F. Kutzler, D. Richardson, P. Hale, and B-M. Hoffman for helpful discussions, and A. Ludi for a preprint of ref. [7] and to the h4RL program of the NSF for partial support of this research (Grant No. DMR-8 l-l 6972). Mary Jo Ondrechen thanks the donors to the Petroleum Research Fund, administered by the American Chemical Society and the American Association of University Women Educational Foundation for partial support of this work.",

year = "1984",

month = aug,

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doi = "10.1016/0009-2614(84)85399-3",

language = "English (US)",

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AU - Ondrechen, May Jo

AU - Ellis, Donald E.

AU - Ratner, Mark A.

N1 - Funding Information: We are grateful to F. Kutzler, D. Richardson, P. Hale, and B-M. Hoffman for helpful discussions, and A. Ludi for a preprint of ref. [7] and to the h4RL program of the NSF for partial support of this research (Grant No. DMR-8 l-l 6972). Mary Jo Ondrechen thanks the donors to the Petroleum Research Fund, administered by the American Chemical Society and the American Association of University Women Educational Foundation for partial support of this work.

PY - 1984/8/3

Y1 - 1984/8/3

N2 - The Creutz-Taube ion, |(NH3)5|2 pyrazine 5+, is studied using the first-principles HFS DVM Xα tecnique. A model based on three sites (two Ru centers and the pyrazine bridge) successfully explains the observed energy levels and the intervalance transfers band. A delocalized (Robin-Day III) ground state seems implied by these results, but definitive characterization awaits full vibronic treatment.

AB - The Creutz-Taube ion, |(NH3)5|2 pyrazine 5+, is studied using the first-principles HFS DVM Xα tecnique. A model based on three sites (two Ru centers and the pyrazine bridge) successfully explains the observed energy levels and the intervalance transfers band. A delocalized (Robin-Day III) ground state seems implied by these results, but definitive characterization awaits full vibronic treatment.

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The electronic structure of the creutz-taube ion: A hartree-fock-slater study

Abstract

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