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Calculation of vertical ionization potentials of hydrogen fluoride by perturbation corrections to koopmans' theorem

✍ Scribed by Prasanta K. Mukherjee; Delano P. Chong

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 333 KB
Volume: 86
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)83267-3

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✦ Synopsis

The vertical ~oniznt~on potentials of the HF molecule were calculated by Raylegh-Schrodmger perturbation theory wth M cktenswe basis set of contracted gnu&n-type orbitis. The results are compared with cxistmg eupetunenlal values as WCU as those calculated by more elaborate many-body tecluuqucs.

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