APPLICATION OF MSW-Xα METHOD WITH OVERLAPPING ATOMIC-SPHERE TO IONIZATION POTENTIALS FOR SOME PLANAR ORGANIC MOLECULES

被引：0

作者：

王义

孙家钟

机构：

[1] Changehun 130023

[2] Jilin University

[3] PRC

[4] Institute of Theoretical Chemistry

来源：

Science China Chemistry | 1990年 / Ser.B.1990卷 / 05期

关键词：

cverlapping sphere X_a; ionization potential; plenar organic molecules;

D O I：

暂无

中图分类号：

学科分类号：

摘要：

Application of multiple scattered-wave Xmethod with overlapping atomic-sphere to ionization potentials is reported for benzene, pyridine, pyrazine, pyrrole and imidazole. The calculated results show that the orbital charges in the intersphere region are non-negative and the energy levels get improvements in orderings.

引用

页码：535 / 544

页数：10

共 6 条

[1] APPLICATION OF MSW-X-ALPHA METHOD WITH OVERLAPPING ATOMIC-SPHERE TO IONIZATION-POTENTIALS FOR SOME PLANAR ORGANIC-MOLECULES
WANG, Y
SUN, JZ
SCIENCE IN CHINA SERIES B-CHEMISTRY, 1990, 33 (05): : 535 - 544
[2] ON THE OVERLAPPING ATOMIC-SPHERE MSW-Xα THEORY
王义
孙家钟Institute of Theoretical Chemistry
Jilin University
Changchun 130023
PRC
Science China Chemistry, 1990, (04) : 400 - 408
[3] ON THE OVERLAPPING ATOMIC-SPHERE MSW-X-ALPHA THEORY
WANG, Y
SUN, JZ
SCIENCE IN CHINA SERIES B-CHEMISTRY, 1990, 33 (04): : 400 - 408
[4] APPLICATION OF THE PPP METHOD TO THE CALCULATION OF IONIZATION-POTENTIALS AND ELECTRON-AFFINITIES OF CONJUGATED ORGANIC-MOLECULES
SELSBY, RG
PENNANCE, P
BARNHARD, KI
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1990, 37 (04) : 539 - 546
[5] An extended scheme for calculation of atomic charges by the modified Sanderson method and application to some polycyclic organic molecules
Patil, V
Sastry, M
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 1998, 94 (1-2) : 17 - 22
[6] APPLICATION OF CHI-ALPHA MULTIPLE-SCATTERING THEORY TO PLANAR ORGANIC-MOLECULES - ONE-ELECTRON PROPERTIES AND IONIZATION-POTENTIALS OF BENZENE, PYRIDINE, PYRAZINE, PYRROLE, AND IMIDAZOLE
CASE, DA
COOK, M
KARPLUS, M
JOURNAL OF CHEMICAL PHYSICS, 1980, 73 (07): : 3294 - 3313

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