Some calculations on the vertical ionization potentials of fluorine-substituted benzenes
β Scribed by G.L. Caldow
- Publisher
- Elsevier Science
- Year
- 1968
- Tongue
- English
- Weight
- 227 KB
- Volume
- 2
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
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
Green-function method is empXoyed, within the framework of the CNDU approu-imation to the zero-order wavefunction, to c!dculate the photoelectron spectrum of the CF4 and SiF4 molecules, The agreement between theoretical and euperimental ionization potentials is quite good aitd a sensible ~prove~ent
## 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.