Kotochigova, S.
, Tiesinga, E.
and Tupitsyn, I.
(2001),
Relativistic Valence Bond Theory and Its Application to Metastable Xe<sub>2</sub>, Kluwer Academic, Norwell, MA
(Accessed June 10, 2023)
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Relativistic Valence Bond Theory and Its Application to Metastable Xe2
Published
Author(s)
, , I Tupitsyn
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
Volume
6
Publisher Info
Kluwer Academic, Norwell, MA
Pub Type
Books
Keywords
configuration interaction, dimer, Dizac-Fock, metastable molecule, relativistic valence bond method, Sturmian function, xenon molecule
Citation
Created February 1, 2001, Updated February 19, 2017