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The vertical ionization potentials of hypofluorous acid as calculated by perturbation corrections to koopmans' theorem

โœ Scribed by Delano P. Chong; F.Geoffrey Herring; Denis McWilliams

Publisher
Elsevier Science
Year
1974
Tongue
English
Weight
310 KB
Volume
25
Category
Article
ISSN
0009-2614

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๐Ÿ“œ SIMILAR VOLUMES

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The wrtlcal xcruzatlon potrnuals of dlfluoramme are calculated by perturbation correc~ons to Koopmans' theorem The calculation shows that dlfluoramme has three orerlappmg bands between 15 and 16 eV. The calculated results compare well wti~ the expenmental values. The photoelectron spectrum of dlnuor

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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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The relatively economical procedure of the combined USC of effective core potentials and perturbation corrections to Koopmans' theorem has been applied to chloroketene and dichloroketene. A clearcut assignment of all the bands in the He1 photoelectron spectra is established.