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) |
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Pages (from-to) | 50-55 |
Number of pages | 6 |
Journal | Chemical Physics Letters |
Volume | 109 |
Issue number | 1 |
DOIs | |
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