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Title: Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg

Abstract

Potential energy curves for electronic states of Hg/sub 2/ and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin-orbit coupling are investigated for the low-lying excimer states. It is determined that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed.

Authors:
;
Publication Date:
Research Org.:
Department of Chemistry and Chemical Engineering, Stevens Institute of Technology, Hoboken, New Jersey 07030
OSTI Identifier:
6672151
Alternate Identifier(s):
OSTI ID: 6672151
Resource Type:
Journal Article
Resource Relation:
Journal Name: J. Chem. Phys.; (United States); Journal Volume: 81:4
Country of Publication:
United States
Language:
English
Subject:
42 ENGINEERING; GAS LASERS; FEASIBILITY STUDIES; MERCURY; ELECTRONIC STRUCTURE; THALLIUM; BOUND STATE; CONFIGURATION INTERACTION; DIMERS; L-S COUPLING; MOLECULES; POTENTIAL ENERGY; COUPLING; ELEMENTS; ENERGY; INTERMEDIATE COUPLING; LASERS; METALS 420300* -- Engineering-- Lasers-- (-1989)

Citation Formats

Celestino, K.C., and Ermler, W.C. Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg. United States: N. p., 1984. Web.
Celestino, K.C., & Ermler, W.C. Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg. United States.
Celestino, K.C., and Ermler, W.C. Wed . "Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg". United States.
@article{osti_6672151,
title = {Ab initio calculations of potential energy curves of Hg/sub 2/ and TlHg},
author = {Celestino, K.C. and Ermler, W.C.},
abstractNote = {Potential energy curves for electronic states of Hg/sub 2/ and TlHg are presented and analyzed. They are derived using large scale configuration interaction procedures for the valence electrons, with the core electrons represented by ab initio relativistic effective potentials. The effect of spin-orbit coupling are investigated for the low-lying excimer states. It is determined that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed.},
doi = {},
journal = {J. Chem. Phys.; (United States)},
number = ,
volume = 81:4,
place = {United States},
year = {Wed Aug 15 00:00:00 EDT 1984},
month = {Wed Aug 15 00:00:00 EDT 1984}
}