## Abstract The valenceβshell vertical ionization potentials of Cl~2~ were calculated by perturbation corrections to the Koopmans theorem using a traditional effective core potential based on a PhillipsβKleinman derivation and an improved effective core potential obtained by Christiansen, Lee, and
β¦ LIBER β¦
Prediction of large corrections to Koopman's theorem and the ab initio vertical potentials of HOCl, FOCl and Cl2O
β Scribed by Delano P. Chong; F.G. Herring; Yuuzi Takahata
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 615 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0368-2048
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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