Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe/sub 2/, Xe/sup +//sub 2/, and Xe*/sub 2/

Journal Article · Tue Aug 01 04:00:00 EDT 1978 · J. Chem. Phys.; (United States)

OSTI ID:7023345

Ermler, W C; Lee, Y S; Pitzer, K S; Winter, N W

Potential energy curves for the ground /sup 1/..sigma../sup +//sub g/ state of Xe/sub 2/, the first four states of the Xe/sup +//sub 2/ ions, and the eight Xe*/sub 2/ excimer states corresponding to the addition of a 6ssigma/sub g/ Rydberg electron to these ion cores have been computed using averaged relativistic effective core potentials (AREP) and the self-consistent field approximation for the valence electrons. The calculations were carried out using the LS-coupling scheme with the effects of spin--orbit coupling included in the resulting potential energy curves using an empirical procedure. A comparison of nonrelativistic and averaged relativistic EP's and subsequent molecular calculations indicates that relativistic effects arising from the mass--velocity and Darwin terms are not important for these properties of Xe/sub 2/ molecules. Spectroscopic constants for Xe/sup +//sub 2/ are in good agreement with all electron CI calculations suggesting that the computed values for Xe*/sub 2/ excimers should be reliable. The lifetime for the O/sub u//sup +/ state of the Xe/sub 2/* is computed to be 5.6 nsec which is in the range of the experimentally determined values.

• Research Organization: Department of Chemistry and Lawrence Berkeley Laboratory, University of California, Berkeley, California 94720
• OSTI ID: 7023345
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 69:3; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

42 ENGINEERING
420300 -- Engineering-- Lasers-- (-1989)
640300* -- Atomic
Molecular & Chemical Physics
74 ATOMIC AND MOLECULAR PHYSICS
CHARGED PARTICLES
DIMERS
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY
ENERGY LEVELS
FIELD THEORIES
GAS LASERS
GENERAL RELATIVITY THEORY
GROUND STATES
IONS
LASERS
MOLECULAR IONS
NONMETALS
POTENTIAL ENERGY
RARE GASES
RELATIVITY THEORY
SELF-CONSISTENT FIELD
XENON