Interaction and Localization of One-Electron Orbitals in an Organic Molecule: Fictitious Parameter Analysis for Multiphysics Simulations
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- Takami Toshiya
- Computing and Communications Center, Kyushu University
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- Maki Jun
- Computing and Communications Center, Kyushu University
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- Ooba Jun-ichi
- Computing and Communications Center, Kyushu University
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- Kobayashi Taizo
- Computing and Communications Center, Kyushu University
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- Nogita Rie
- Computing and Communications Center, Kyushu University
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- Aoyagi Mutsumi
- Computing and Communications Center, Kyushu University
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We present a new methodology for analyzing complicated multiphysics simulations by introducing a fictitious parameter. Using the method, we study the quantum mechanical aspects of an organic molecule in water. The simulation is variationally constructed from the ab initio molecular orbital method and classical statistical mechanics, with the fictitious parameter representing the coupling strength between solute and solvent. We obtain a number of one-electron orbital energies of the solute molecule derived from the Hartree–Fock approximation, and eigenvalue statistical analysis developed in the study of nonintegrable systems is applied to them. On the basis of the results, we analyze the localization properties of the electronic wavefunctions under the influence of the solvent.
収録刊行物
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- Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ
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Ｊｏｕｒｎａｌ ｏｆ ｔｈｅ Ｐｈｙｓｉｃａｌ Ｓｏｃｉｅｔｙ ｏｆ Ｊａｐａｎ 76 (1), 013001-013001, 2007
一般社団法人 日本物理学会
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詳細情報 詳細情報について
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- CRID
- 1390001204195926400
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- NII論文ID
- 130005296474
- 110006151532
- 210000106478
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- NII書誌ID
- AA00704814
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 8605798
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- 使用不可