title: The electronic structure of vanadium carbide, VC.
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.
authors.affiliation: Joint Institute for Computational Sciences, Oak Ridge National Laboratory, University of Tennessee, Oak Ridge, Tennessee 37831, USA.
authors.forename: Apostolos
authors.initials: A
authors.lastname: Kalemos
authors.forename: Thom H
authors.initials: TH
authors.lastname: Dunning
authors.forename: Aristides
authors.initials: A
authors.lastname: Mavridis