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 | |
| State | Published - Aug 3 1984 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- 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
Ondrechen, M. J., Ellis, D. E., & Ratner, M. A. (1984). The electronic structure of the creutz-taube ion: A hartree-fock-slater study. Chemical Physics Letters, 109(1), 50-55. https://doi.org/10.1016/0009-2614(84)85399-3