Ab initio effective core potentials including relativistic effects. II. Potential energy curves for Xe/sub 2/, Xe/sup +//sub 2/, and Xe*/sub 2/
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), Vol. 69:3
- Country of Publication:
- United States
- Language:
- English
Similar Records
Improved ab initio effective potentials for Ar, Kr, and Xe with applications to their homonuclear dimers
Ab initio studies of AuH, AuCl, HgH and HgCl/sub 2/ using relativistic effective core potentials
Related Subjects
42 ENGINEERING
GAS LASERS
XENON
ELECTRONIC STRUCTURE
DIMERS
GROUND STATES
MOLECULAR IONS
POTENTIAL ENERGY
RELATIVITY THEORY
SELF-CONSISTENT FIELD
CHARGED PARTICLES
ELEMENTS
ENERGY
ENERGY LEVELS
FIELD THEORIES
GENERAL RELATIVITY THEORY
IONS
LASERS
NONMETALS
RARE GASES
640300* - Atomic
Molecular & Chemical Physics
420300 - Engineering- Lasers- (-1989)