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  1. 紀要論文
  2. 琉球大学文理学部紀要 理学篇
  3. 10号
  1. 部局別インデックス
  2. 理学部

π電子分子軌道計算における2pπ-Slater型原子軌道の実効電荷について

http://hdl.handle.net/20.500.12000/22448
http://hdl.handle.net/20.500.12000/22448
9c80a8c5-3ce8-4470-b0f7-f8336245715a
名前 / ファイル ライセンス アクション
No10p007.pdf No10p007.pdf
Item type デフォルトアイテムタイプ(フル)(1)
公開日 2011-11-25
タイトル
タイトル π電子分子軌道計算における2pπ-Slater型原子軌道の実効電荷について
言語 ja
作成者 Yara, Asao

× Yara, Asao

en Yara, Asao

Igei, Ryokan

× Igei, Ryokan

en Igei, Ryokan

屋良, 朝夫

× 屋良, 朝夫

ja 屋良, 朝夫

伊芸, 諒寛

× 伊芸, 諒寛

ja 伊芸, 諒寛

アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
内容記述
内容記述タイプ Other
内容記述 We computed the orbital energy difference between the lowest empty and the highest filled SCF LCAO molecular orbitals in benzene for various effective charge values of the basic 2Pπ-Slater type carbon atomic orbital, and compared the results with the value estimated by Mulliken and Roothaan through the experimental data of the benzene absorption spectra. We obtained the optimum value, 1.94, for effective charge of the basic 2pπ-Slater type atomic orbital, which makes our computation value agree with the value, 0.404 a. u., estimated by Roothaan and Mulliken.
内容記述タイプ Other
内容記述 ベンゼンπ電子系のSCF LCAO分子軌道について,その最低空軌道と最高充満軌道間の軌道エネルギーの差を基礎画数としてとる所の2pπ-Slater型の炭素原子軌道の実効荷唱のいろいろな値に対して計算した。そして,その結果を,ベンゼンの吸収スペクトル資料に基づいてMullikenとRoonthaanにより推定された値と比較した。我々の計算値を, MullikenとRoothaanによる推定値と一致せしめるためには,基礎の2pπ-Slater\n型原子軌道の実効荷電として, 1.94という値か適するという結果を得た。
内容記述タイプ Other
内容記述 紀要論文
出版者
言語 ja
出版者 琉球大学文理学部
言語
言語 eng
資源タイプ
資源タイプ departmental bulletin paper
資源タイプ識別子 http://purl.org/coar/resource_type/c_6501
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
識別子
識別子 http://hdl.handle.net/20.500.12000/22448
識別子タイプ HDL
収録物識別子
収録物識別子タイプ ISSN
収録物識別子 0557-577X
収録物識別子タイプ NCID
収録物識別子 AN00250650
収録物名
言語 ja
収録物名 琉球大学文理学部紀要 理学篇
書誌情報
号 10, p. 7-13
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