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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|
|Pages:||pp. 219 - 242|
|Keywords:||configuration interaction,dimer,Dizac-Fock,metastable molecule,relativistic valence bond method,Sturmian function,xenon molecule|