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Publication Citation: Relativistic Valence Bond Theory and Its Application to Metastable Xe2

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Author(s): Svetlana A. Kotochigova; Eite Tiesinga; I Tupitsyn;
Title: Relativistic Valence Bond Theory and Its Application to Metastable Xe2
Published: February 01, 2001
Abstract: 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: Kluwer Academic, Norwell, MA
Volume: 6
Pages: pp. 219 - 242
Keywords: configuration interaction;dimer;Dizac-Fock;metastable molecule;relativistic valence bond method;Sturmian function;xenon molecule
Research Areas: Physics