A perturbation theory analysis of the AESCr ionization energies produces a second order correction to the Koopmans' theorem values which is mimicked directly by use of a "transition Fock operator". This is shown cumcrically by some opposite atomic calculations. The relation to Slatcr's "transition
Ionization potentials of furan by the transition operator method
β Scribed by Michael Hehenberger
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 422 KB
- Volume
- 46
- 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
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
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