The electronic structure of vanadium carbide, VC.
作者： Apostolos Kalemos , Thom H. Dunning , Aristides Mavridis
DOI: 10.1063/1.1926228
关键词: Binding energy 、 Diatomic molecule 、 Range (particle radiation) 、 Atomic physics 、 Excited state 、 Electronic structure 、 Vanadium carbide 、 Molecular physics 、 Ground state 、 Chemistry 、 State (functional analysis)
摘要: Within an energy range of 2.4 eV, we have explored 29 the 36 states diatomic molecule VC that arise from atoms in their ground state, V(4s23d3;F4)+C(2s22p2;P3). We use multireference methods with large atomic natural orbital basis sets. The state is Δ2 symmetry first two excited states, Δ4 and Σ+2, located 4.2 7.0kcal∕mol above X state. All examined this work are relatively strongly bound show significant charge transfer V to C. binding XΔ2 estimated be 95.3kcal∕mol good agreement experimental value.
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