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
Calculation of the vertical ionization potentials of formaldehyde by means of perturbation theory
β Scribed by L.S. Cederbaum; G. Hohlneicher; S. Peyerimhoff
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 453 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Reoziti 20 Aug&t 1971
The vertical ionization polentiak of formaklehyde are calculated by means of a perturbation theory which is based on the use of Green's functions. The results obtained ue discussed in comparison with the experimznta1 photoelectron spectrum.
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.
The coupled-cluster method in an open-shell version with non-Hen&an model interaction is applied for direct calculation of vertical ionization potentials of closed-shell molecular systems. The theory is illustrated by calculation of vertical ionization potentials of the water molecule. The calculate
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