Multireference Correlation Calculations for the Ground States of VO+/0/- Using Correlation Consistent Basis Sets

Highly correlated multireference calculations for the ground states of the VO +/0/- species are presented. We use extrapolation techniques to estimate correlation energies at the basis set limit. Correlation consistent basis sets for vanadium have been constructed for this purpose. Binding energies, bond distances, and vibrational frequencies have been calculated. Excellent agreement between the calculated and experimental values is reached for the cation and the neutral molecule. We present highly accurate theoretical estimates for the properties of the VO anion. Furthermore, we confirm previous assignments of its ground state which is found to be 3 Σ - .