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