TY - JOUR
T1 - The electronic structure of the creutz-taube ion
T2 - A hartree-fock-slater study
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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U2 - 10.1016/0009-2614(84)85399-3
DO - 10.1016/0009-2614(84)85399-3
M3 - Article
AN - SCOPUS:0003070597
VL - 109
SP - 50
EP - 55
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1
ER -