Multireference calculations of the electronic structure of VF2 and VCl2.
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 (4)Sigma(g) (-) ground states for both molecules.
Vogel
M
M
Institut für Physik, Universität Dortmund, D-44221 Dortmund, Germany.
Wenzel
W
W