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Potential energy surfaces of HgH2

✍ Scribed by Anne Bernier; Philippe Millié

Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
476 KB
Volume
134
Category
Article
ISSN
0009-2614

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✦ Synopsis

Potential energy surfaces for HgHz have been calculated using a nonempirical relativistic effective core potential incorporating configuration interaction by means of the CIPSI algorithm. Core valence polarization and correlation energy are included via a perturbative treatment. Spin-orbit coupling is introduced through an effective Hamiltonian. These theoretical results are used to discuss the experimental results of Breckenridge, Jouvet and Soep for the reaction Hg(3P1) + Hz + HgHc2 8+) + H.

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