Theoretical study of the low-lying states of GeC

Abstract

Energies and structural properties of the valence electronic states of the as yet unknown GeC molecule have been determined via ab initio multireference configuration interaction calculations. The ground state is found to have a ³Π symmetry. A simple discussion relating to the nature of the ground state of group IV-A diatomics is given on the basis of a competition between orbital energies and Coulombic effects.