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HAM/3, a semi-empirical MO theory. II. Photoelectron spectra

✍ Scribed by L. Åsbrink; C. Fridh; E. Lindholm

Publisher: Elsevier Science
Year: 1977
Tongue: English
Weight: 280 KB
Volume: 52
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(77)85122-1

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✦ Synopsis

Photoelectron spectra of benzene, pyridinc, cthylcnc, aone and butiidiene are cAculated by USC of tbc MO SCF method HAM/3. Since the correlation energy errors ~cem to be negligible in this method, Koopmane' theorem cannot be used. Instead, a transitIon state procedure is used. The calculations are compared wrth expcrimcntnl photoclcctron spectra

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