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Ab initio configuration interaction calculations of the NIs (NO2) core-hole states of p-nitroaniline

✍ Scribed by P.C. Ford; I.H. Hillier

Publisher: Elsevier Science
Year: 1982
Tongue: English
Weight: 210 KB
Volume: 92
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(82)80092-4

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✦ Synopsis

The N Is (NOI) core-hole states of p-mtromlne are caiculacd by a CI procedure rhat rakes account of both orlmsl rcl~xat~on and corrclatlon effects A utelhte peak ammg from the ewlwtion Ibl(n) -Sbl(n) IS calcul3wd IO occur 2 6 cV from the mam lonrrauon peak. with a rclatwc mtcnsity of 66%. These results arc compared wrth pr-phase phoroclcctron specua

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