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| APPLICATION OF MSW-X_α METHOD WITH OVERLAPPING ATOMIC-SPHERE TO IONIZATION POTENTIALS FOR SOME PLANAR ORGANIC MOLECULES | |
| 作者姓名： | 王义 孙家钟 |
| 作者单位： | Institute of Theoretical Chemistry，Jilin University，Changehun 130023，PRC，Institute of Theoretical Chemistry，Jilin University，Changehun 130023，PRC |
| 摘 要： | Application of multiple scattered-wave X_α method 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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