Application of the Green's function theory to the calculation of ionization potentials of model oligomeric systems
- 20 January 1992
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 41 (2) , 243-255
- https://doi.org/10.1002/qua.560410202
Abstract
The vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO‐3G and 4‐31G bases, at the second‐order level of the many‐body Green's function theory. Compared to the second‐order many‐body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.Keywords
This publication has 23 references indexed in Scilit:
- Theoretical study of the dependence of the valence electronic levels on the tacticity and conformation of acrylonitrile model oligomersJournal of the Chemical Society, Faraday Transactions, 1990
- X-ray photoelectron spectroscopic and theoretical study of the conformational dependence of the valence electronic levels in hexagonal and orthorhombic poly(oxymethylenes)Macromolecules, 1989
- EOM/Propagator ionization potentials: Effect of an extended operator manifold on the predicted valence‐shell ionization spectra of ethane, ethylene, and acetyleneInternational Journal of Quantum Chemistry, 1985
- Ab initio calculations of the electronic structure of helical polymersJournal of Computational Chemistry, 1984
- Application of the floating spherical gaussian orbital (F.S.G.O.) model to the determination of photoelectron spectra of alkanesBulletin des Sociétés Chimiques Belges, 1976
- Application of many‐body green's functions to the calculation of molecular ionization potentialsInternational Journal of Quantum Chemistry, 1975
- Theoretical study, including correlation effects, of the low-energy photoelectron spectrum of ozoneJournal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1975
- Localized and Delocalized 1s Hole States of the O 2 + Molecular IonThe Journal of Chemical Physics, 1972
- TheMatrix in Quantum ElectrodynamicsPhysical Review B, 1949
- The Radiation Theories of Tomonaga, Schwinger, and FeynmanPhysical Review B, 1949