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Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method
http://hdl.handle.net/2237/8738
http://hdl.handle.net/2237/873883d8d12d-3f0a-47d1-b1d7-ad39b23e7b5f
名前 / ファイル | ライセンス | アクション |
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ChemPhys_121-3964.pdf (147.0 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2007-09-05 | |||||
タイトル | ||||||
タイトル | Simple minimum principle to derive a quantum-mechanical/molecular-mechanical method | |||||
言語 | en | |||||
著者 |
Yasuda, Koji
× Yasuda, Koji× Yamaki, Daisuke |
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アクセス権 | open access | |||||
アクセス権URI | http://purl.org/coar/access_right/c_abf2 | |||||
権利 | ||||||
言語 | en | |||||
権利情報 | Copyright (2004) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. | |||||
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内容記述タイプ | Abstract | |||||
内容記述 | We propose a minimum principle to derive a QM/MM (quantum-mechanical/molecular-mechanical) method from the first principle. We approximate the Hamiltonian of a spectator substituent as the structure-dependent effective Hamiltonian in a least-squares sense. This effective Hamiltonian is expanded with the orthogonal operator set called the normal-ordered product. We determine the structure-dependent energy that corresponds to the classical MM energy and the extra one-electron potential that takes account of the interface effects. This QM/MM method is free from the double-counting problem and the artificial truncation of the localized molecular orbitals. As a numerical example we determine the one-electron effective Hamiltonian of the methyl group. This effective Hamiltonian is applied to the ethane and CH3CH2X molecules (X=CH_3, NH_2 , OH, F, COOH, NH^+_3 , OH^+_2 , and COO^-). It reproduced the relative energies, potential energy curves, and the Mulliken populations of the all-electron calculations fairly well. | |||||
言語 | en | |||||
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出版者 | American Institute of Physics | |||||
言語 | en | |||||
言語 | ||||||
言語 | eng | |||||
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資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
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出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/1.1772354 | |||||
書誌情報 |
en : JOURNAL OF CHEMICAL PHYSICS 巻 121, 号 9, p. 3964-3972, 発行日 2004-09-01 |
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値 | application/pdf | |||||
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値 | publisher | |||||
URI | ||||||
識別子 | http://hdl.handle.net/2237/8738 | |||||
識別子タイプ | HDL |