American Chemical Society
jp027264n_si_001.txt (7.21 kB)

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

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posted on 2003-06-25, 00:00 authored by Mikhail Pykavy, Christoph van Wüllen
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 3Σ-.