Extension of the CNDO/S Method to the Calculation of Aromatic and Heterocyclic Compounds Containing Si, P, S and Cl
スポンサーリンク
概要
- 論文の詳細を見る
The extension of the CNDO/S calculation to aromatic and heterocyclic compounds containing Si, P, S or Cl was investigated in detail. Parameters of the second-row elements were optimized by using as many types of compound as possible. The spd basis sets were shown to be superior to the sp basis sets in the calculated transition energies but also orbital energies coincide very well with observed values without exception. The method presented in this work is expected to be widely applicable to the calculation of the electronic states of many aromatic and heterocyclic compounds containing second-row elements.
- 社団法人日本薬学会の論文
- 1985-08-25
著者
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上田 陽
Faculty of Pharmaceutical Sciences, Kyushu University
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高田 智
福岡県衛生公害センター
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小野 行雄
福山大学薬学部
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上田 陽
九州大学薬学部
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高田 智
Faculty of Pharmaceutical Sciences, Kyushu University
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小野 行雄
Faculty of Pharmaceutical Sciences, Kyushu University
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上田 陽
Faculty Of Pharmaceutical Sciences Kyushu University
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