The effect of configuration interaction on the .PI.-bond orders, and the molecular geometry of coronene in its ground state.
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概要
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Semiempirical MC-LCAO-MO calculations have been made on the ground-state coronene. The inclusion of the off-diagonal terms in the MC bond-order formula is, in this case, essential to improve the bond orders and the bond lengths over the usual single configuration calculation.
- 公益社団法人 日本化学会の論文
著者
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Suzuki Keizo
Department Of Chemistry Faculty Of Science And Engineering Ritumeikan University
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Nakayama Mitsunobu
Department Of Chemistry Tokyo University Of Education
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Morihashi Kenji
Department Of Chemistry University Of Tsukuba
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Igarashi Masato
Department of Chemistry Faculty of Science Tokyo University of Education
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Morihashi Kenji
Department of Chemistry, The University of Tsukuba
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