Journal of Physical Chemistry A, Vol.103, No.17, 3336-3345, 1999
Ground and low-lying states of the vanadium boride cation, VB+: An ab initio investigation
We have examined the vanadium boride system. VB+, by ab initio MRCI (CASSCF + 1 + 2) methods. In addition to the ground X(6)Sigma(+) state, 33 low-lying states have been studied spanning an energy range of less than 2.5 eV. With the exception of four states, all other states are bound with respect to the ground-state products. We report full potential energy curves, total energies, dissociation energies, bond lengths, and harmonic frequencies. Furthermore, we discuss extensively the bonding mechanisms of different states by the aid of valence bond pictures.
Keywords:BASIS-SETS;ATOMS