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

共 30 条

[1] ANDRE JM, 1976, B SOC CHIM BELG, V85, P745
[2] Andre JM., 1980, ADV QUANTUM CHEM, V12, P65
[3] ANDRE JM, 1984, J COMPUT CHEM, V6, P535
[4] [Anonymous], 1977, ADV CHEM PHYS, DOI DOI 10.1002/9780470142554.ch4
[5] Arfken G., 1970, MATH METHODS PHYS
[6] LOCALIZED AND DELOCALIZED 1S HOLE STATES OF O2+ MOLECULAR ION
BAGUS, PS
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1972, 56 (01) : 224 - &
[7] EOM PROPAGATOR IONIZATION-POTENTIALS - EFFECT OF AN EXTENDED OPERATOR MANIFOLD ON THE PREDICTED VALENCE-SHELL IONIZATION SPECTRA OF ETHANE, ETHYLENE, AND ACETYLENE
BAKER, J
[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1985, 27 (02) : 145 - 157
[8] EOM PROPAGATOR IONIZATION-POTENTIALS - PREDICTION OF COMPLETE VALENCE-SHELL IONIZATION SPECTRA USING DIRECT DIAGONALIZATION
BAKER, J
[J]. CHEMICAL PHYSICS LETTERS, 1983, 101 (02) : 136 - 140
[9] BAKER J, 1981, THESIS U SHEFFIELD
[10] BAKER J, 1985, J CHEM PHYS, V80, P117

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