TY - JOUR
T1 - Group theoretical classification of electronic states in mixed-valence complexes
AU - Coropceanu, Veaceslav P.
AU - Prassides, Kosmas
N1 - Funding Information:
KP thanks the Leverhulme Trust for a 1997–98 Research Fellowship. We also thank the Royal Society for the award of a NATO Postdoctoral Fellowship to CVP.
PY - 1998/6/5
Y1 - 1998/6/5
N2 - A group theoretical method is developed to treat the ground and excited electronic states of multielectronic polynuclear mixed-valence systems of the general form dn-...-dn-dn+1-...-dn+1 and fn-...-fn-fn+1-...-fn+1. Effects arising from electronic degeneracy, spin-orbit interactions and reduced site symmetry are explicitly taken into account. The versatility of the technique is demonstrated by applying it to a series of trimeric mixed-valence clusters.
AB - A group theoretical method is developed to treat the ground and excited electronic states of multielectronic polynuclear mixed-valence systems of the general form dn-...-dn-dn+1-...-dn+1 and fn-...-fn-fn+1-...-fn+1. Effects arising from electronic degeneracy, spin-orbit interactions and reduced site symmetry are explicitly taken into account. The versatility of the technique is demonstrated by applying it to a series of trimeric mixed-valence clusters.
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U2 - 10.1016/S0009-2614(98)00298-X
DO - 10.1016/S0009-2614(98)00298-X
M3 - Article
AN - SCOPUS:0038356010
VL - 289
SP - 53
EP - 59
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-2
ER -