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

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

Research output: Contribution to journalArticlepeer-review

33 Citations (Scopus)

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
Pages (from-to)50-55
Number of pages6
JournalChemical Physics Letters
Volume109
Issue number1
DOIs
Publication statusPublished - Aug 3 1984

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Condensed Matter Physics
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces

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