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 3Σ-.

本工作呈现了VO+/0/-物种基态的高度相关性多参考计算。为估算基组极限下的相关能，我们采用了外推技术。为此目的，构建了钒的相关一致性基组。计算了结合能、键长和振动频率。对于阳离子和电中性分子，计算值与实验值之间取得了卓越的一致性。我们提出了对VO阴离子性质的高度精确的理论估计。此外，我们验证了其基态的先前分配，发现其基态为3Σ-。