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

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

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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. 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.

作者王义孙家钟

机构地区 Institute of Theoretical Chemistry

出处《Science China Chemistry》 SCIE EI CAS 1990年第5期535-544,共10页 中国科学（化学英文版）

关键词 cverlapping SPHERE X_a IONIZATION potential plenar organic molecules. cverlapping sphere X_a, ionization potential, plenar organic molecules.

分类号 O6 [理学—化学]

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Science China Chemistry

1990年第5期

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

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