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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
关键词：
cverlapping sphere X_a;
ionization potential;
plenar organic molecules;
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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.
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页码：535 / 544
页数：10
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