The electronic structure of vanadium carbide, VC |
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Authors: | Kalemos Apostolos Dunning Thom H Mavridis Aristides |
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Institution: | Joint Institute for Computational Sciences, Oak Ridge National Laboratory, University of Tennessee, Oak Ridge, Tennessee 37831, USA. |
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Abstract: | Within an energy range of 2.4 eV, we have explored 29 of the 36 states of the diatomic molecule VC that arise from the atoms in their ground state, V(4s23d3;4F)+C(2s2 2p2;3P). We use multireference methods with large atomic natural orbital basis sets. The ground state is of 2Delta symmetry with the first two excited states, 4Delta and 2Sigma+, located 4.2 and 7.0 kcal/mol above the X state. All the states examined in this work are relatively strongly bound and show significant charge transfer from V to C. The binding energy of the X 2Delta state is estimated to be 95.3 kcal/mol in good agreement with the experimental value. |
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