The wrtlcal xcruzatlon potrnuals of dlfluoramme are calculated by perturbation correc~ons to Koopmans' theorem The calculation shows that dlfluoramme has three orerlappmg bands between 15 and 16 eV. The calculated results compare well wti~ the expenmental values. The photoelectron spectrum of dlnuor
Virial scaling corrections to Koopmans' ionization potentials in atoms
β Scribed by Yoram Tal; Jacob Katriel
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 185 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0375-9601
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The vertical ~oniznt~on potentials of the HF molecule were calculated by Raylegh-Schrodmger perturbation theory wth M cktenswe basis set of contracted gnu&n-type orbitis. The results are compared with cxistmg eupetunenlal values as WCU as those calculated by more elaborate many-body tecluuqucs.
## 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