An investigation on the electronic states of VGen –/0 (n = 1-2) clusters by CASSCF/CASPT2 method

Abstract

The ground and excited states of VGe_n^–/0  (n = 1-2)clusters have been investigated using multiconfigurational CASSCF/CASPT2 methods. The electronic configurations of the relevant states have been determined on the basis of the CASSCF wave functions. The energy of the electronic states has been computed at the CASPT2 level. The geometrical parameters and relative energies of the ground and the excited states have been reported. The adiabatic and vertical detachment energies (ADEs and VDEs) of the electron detachment processes from the anionic clusters have also been calculated.