A Green-function method is employed,within the framework of the CNDO approximation to the zero-order wavefunction, to calculate the photoelectron spectrum of the CF4 and SiF4 molecules. The agreement between theoretical and experimental ionization potentials is quite good and a sensible improvement with respect to Koopmans' approximation is obtained. Two different expansion for the self-energy are discussed.
Calculation of vertical ionization potentials of CF_4 and SiF_4 by the Green-Function method / Lazzeretti, Paolo; R., Zanasi. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 42:(1976), pp. 411-414.
Calculation of vertical ionization potentials of CF_4 and SiF_4 by the Green-Function method
LAZZERETTI, Paolo;
1976
Abstract
A Green-function method is employed,within the framework of the CNDO approximation to the zero-order wavefunction, to calculate the photoelectron spectrum of the CF4 and SiF4 molecules. The agreement between theoretical and experimental ionization potentials is quite good and a sensible improvement with respect to Koopmans' approximation is obtained. Two different expansion for the self-energy are discussed.
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