Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

Relativistic Valence Bond Theory and Its Application to Metastable Xe2

Published

Author(s)

Svetlana A. Kotochigova, Eite Tiesinga, 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

Keywords

configuration interaction, dimer, Dizac-Fock, metastable molecule, relativistic valence bond method, Sturmian function, xenon molecule

Citation

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 March 4, 2024)
Created February 1, 2001, Updated February 19, 2017