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Ab initio calculation of core-electron binding energies in small molecules

✍ Scribed by P.K. Mukherjee; D.P. Chong

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 111 KB
Volume: 120
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)87033-0

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✦ Synopsis

Vertical ionization polenlials for core orbitals of HF. H20. CO. HCN. and H,CO are calculated with nn nh inilio IrJnsifion operator method. followed by Rayleigh-Schradinger pcrlurbalion theory. The rcsul~ are improved by using LI trznsikn nmmic basis se,. Relarivistic corrcclions are eslimnwd. The aversge ahsoIu[e deviation of our linal re.wlls from experiment is 0.4 CV for the eight cases swdied '. On Icave from: Oplics Depanmen~. Indian Association Tar the Cultiwkn of SciencP. Jndavpur. Calcu~~e 7CQO32, India.

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