The vertical ionization potentials of nine small molecules were computed by the deMon density functional program and different versions of the transition-state method and the results were compared with earlier calculations and with experiment. The average absolute deviation of the 38 computed ioniza
The calculation of heavy atom ionization potentials by the relativistic transition state approximation
β Scribed by M.L. De Sequeira; J.W.D. Connolly
- Publisher
- Elsevier Science
- Year
- 1974
- Tongue
- English
- Weight
- 300 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
## 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.