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Calculation of the vertical ionization potentials of oxygen difluoride, difluoramine, and difluoromethane by perturbation corrections to Koopmans' theorem

โœ Scribed by Stephen R. Langhoff; Delano P. Chong

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
291 KB
Volume
86
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

The vcrtlcat lonlz;lhon pokntlalsof Or*, HNrz and Cl12r2 wcrc colnputcd by Raylclgb-SLhrodlnfcr purturbatlon corrcchons to Koopmans' theorem. Compxrlson of the rvcragc absolute devlatlon of 21 lomzahon potcnt!dls from c\pcrlmcnt lndlcates ngndiunt nnprovcmcnt over prcvlous large-scale frozcn-orbnal configurahon-mtcractlon c&uMonc

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