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
โฆ LIBER โฆ
Calculation of the vertical ionization potentials of XBO and XBS molecules (X = H, F and Cl) by perturbation corrections to Koopmans' theorem
โ Scribed by D.C. Frost; C. Kirby; W.M. Lau; C.A. McDowell; N.P.C. Westwood
- Publisher
- Elsevier Science
- Year
- 1983
- Tongue
- English
- Weight
- 526 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-2860
No coin nor oath required. For personal study only.
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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.