2h-1p Cl calculations of ionization potentials of small molecules: Corrections to the koopmans theorem
β Scribed by Piero Decleva; Adriana Lisini
- Book ID
- 107942150
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 882 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
## 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
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