Ab initio calculations of potential energy curves of Hg2 and TIHg

Details Ab initio calculations of potential energy curves of Hg2 and TIHg Ab initio calculations of potential energy curves of Hg2 and TIHg

Aug 1984

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1984jchph..81.1872c&link_type=abstract

Journal of Chemical Physics (ISSN 0021-9606), vol. 81, Aug. 15, 1984, p. 1872-1881. Research supported by the Petroleum Research

Physics

Chemical Physics

28

Excimers, Laser Materials, Mercury (Metal), Mercury Compounds, Potential Energy, Thallium Compounds, Diatomic Molecules, Electron Transitions, Hartree Approximation, Population Inversion, Spin-Orbit Interactions

Scientific paper

Ab initio configuration interaction calculations have been performed on the electronic states of molecular mercury and thallium mercury to characterize these systems with reference to their potential as electronic transition lasers. The methods are summarized and the details of the calculations are outlined. The core electrons are represented by ab initio relativistic effective potentials, and the effect of spin-orbit coupling is investigated for the low-lying excimer states. It is found that neither system possesses strongly bound electronic states for which transitions to the repulsive ground states are optically allowed. The Hg2 and TiHg potential energy curves are discussed.

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