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.
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 -