An investigation on the electronic structures of diatomic VSi 0/-/+ clusters by CASSCF/CASPT2 method

Abstract

Multiconfigurational CASSCP/CASPT2 method is carried out to investigate the geometrical and electronic structures of diatomic vsi 0/-/+ clusters. The potential energy profiles of the electronic states are built based on the CASPT2 single-point energies. From the potential energy profiles, the bond distances, vibrational frequencies, and relative energies of the electronic states are detennined. The ionization energy and electron affinity of the neutral cluster are calculated. All the results presented in this work are important to explain the spectroscopic data of vsi 0/-/+ clusters.