APPLICATION OF THE GREENS-FUNCTION THEORY TO THE CALCULATION OF IONIZATION-POTENTIALS OF MODEL OLIGOMERIC SYSTEMS

被引：25

作者：

DELEUZE, M

DELHALLE, J

ANDRE, JM

机构：

[1] Laboratoire de Chimie Théorique Appliqueè, Facultés Universitaires Notre-Dame de la Paix, Namur, B-5000, 61, rue de Bruxelles

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1992年 / 41卷 / 02期

关键词：

D O I：

10.1002/qua.560410202

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：243 / 255

页数：13

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