We present a new version of the relativistic configuration interaction valence bond (RCIVB) method. It is designed to perform an ab initio all-electron relativistic electronic structure calculation for diatomic molecules. A nonorthogonal basis set is constructed from numerical Dirac-Fock atomic orbitals as well as relativistic Sturmian functions. A symmetric reexpansion of atomic orbitals from one atomic center to another is introduced to simplify the calculation of many center integrals. The electronic structure of the metastable (5p56s + 5p56s) Xenon molecule is calculated and the influence of different configurations on the formation of the molecule is analyzed.
Citation: New Trends in Quantum Systems in Chemistry and Physics
Publisher Info: Kluwer Academic, Norwell, MA
Pub Type: Books
configuration interaction, dimer, Dizac-Fock, metastable molecule, relativistic valence bond method, Sturmian function, xenon molecule