物性論研究
Online ISSN : 1883-7808
ISSN-L : 0366-4341
ベンゼン分子の反磁性係数の異方性の計算
吉住 博之大野 公男伊藤 敬
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1954 年 1954 巻 70 号 p. 68-88

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The large anisotropy of diamagnetic susceptibility of benzene, which is considered to be due to the free migration of π-electrons, is investigated by the antisymmetrized LCAOMO method.We have included all the cofigurations obtained by excitation of one or two electrons from the lowest configuration, and we have retained all manycenter-integrals.The calculated value of diamagnetic anisotropy is about 50% of the experimental value.The effect of configuration interaction was found to be rather small.
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