TY - JOUR
TI - Electronic structure of vanadium oxide. Neutral and charged species, VO0,±
AU - Miliordos, E.
AU - Mavridis, A.
JO - JOURNAL OF PHYSICAL CHEMISTRY A : MOLECULES, SPECTROSCOPY, KINETICS, ENVIROMENT & GENERAL THEORY (THE)
PY - 2007
VL - 111
TODO - 10
SP - 1953-1965
PB - 
SN - 1089-5639
TODO - 10.1021/jp067451b
TODO - Binding energy;  Electronic structure;  Ground state;  Ionic strength;  Molecular structure;  Potential energy, Coupled cluster methods;  Multireference;  Vanadium oxide, Vanadium compounds
TODO - The diatomic molecule vanadium oxide, VO, and its charged species VO + and VO- were studied by multireference and coupled cluster methods in conjunction with large basis sets. The investigation of 22 states and the construction of 21 full potential energy curves allowed for a detailed understanding of the electronic structure of these species. Our best binding energies for the ground states of VO (X4Σ-), VO+ (X3Σ-), and VO- (X 3Σ-) were De = 150, 138, and 143 kcal/mol, respectively, in harmony with the corresponding experimental values. For both species VO and VO+ and for all states studied, the bonding showed a strong ionic character conforming to the models V+O - and V2+O-. © 2007 American Chemical Society.
ER -