Multireference calculations of the electronic structure of VF_2 and VCl_2

摘要

We investigated the electronic structure of two members of the transition-metal dihalide family,VF_2 and VCl_2.Using the configuration-interaction method in large basis sets we calculated the lowest 17 states of these molecules in the vicinity of their ground-state geometry.We compute the ground-state bond lengths,vibrational frequencies,and dissociation energies.In contrast to predictions of ligand-field theory,we find ~4SUM_g~- ground states for both molecules.