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 journalArticlepeer-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 languageEnglish (US)
Pages (from-to)50-55
Number of pages6
JournalChemical Physics Letters
Volume109
Issue number1
DOIs
StatePublished - 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

Fingerprint

Dive into the research topics of 'The electronic structure of the creutz-taube ion: A hartree-fock-slater study'. Together they form a unique fingerprint.

Cite this