書誌事項
- タイトル別名
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- Non-Born-Oppenheimer Theory for Simultaneous Determination of Nuclear and Electronic Wave Functions: Nuclear Orbital plus Molecular Orbital (NOMO) Theory
抄録
We review a recent development in a rigorous non-Born-Oppenheimer method, i.e., nuclear orbital plus molecular orbital (NOMO) method, which determines the nuclear and electronic wave functions simultaneously. The NOMO theory is an exact theory for the non-BO problem in principle; for example, full-configuration interaction formulation for a complete configuration space. Hartree-Fock equations for nuclear orbitals and molecular orbitals are derived for practical calculations. The usage of Gaussian basis functions for nuclear orbitals is discussed. We formulate the elimination of translational and rotational contaminations in the NOMO method. Furthermore, many-body effects such as nucleus-nucleus, nucleus-electron, and electron-electron correlations are investigated by applying the second-order Møller-Plesset perturbation theory to the NOMO method. The excited-state theories such as configuration interaction and generator coordinate method are examined to describe not only electronic but also vibrational excited states.
収録刊行物
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- Molecular Science
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Molecular Science 1 (1), A0010-A0010, 2007
分子科学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390001205281501056
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- NII論文ID
- 130002126178
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- ISSN
- 18818404
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
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- CiNii Articles
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- 抄録ライセンスフラグ
- 使用不可