Ab initio molecular-dynamics study of intermolecular correlations in liquid Se0.5Cl0.5
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- Koga Akihiro
- Department of Physics, Kumamoto University
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- Ohmura Satoshi
- Department of Physics, Kumamoto University
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- Shimojo Fuyuki
- Department of Physics, Kumamoto University
書誌事項
- タイトル別名
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- <I>Ab initio</I> Molecular-Dynamics Study of Intermolecular Correlations in Liquid Se<SUB>0.5</SUB>Cl<SUB>0.5</SUB>
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The structural properties of a molecular liquid consisting of Cl–Se–Se–Cl molecules are studied by ab initio molecular-dynamics simulations. The calculated structure factor is shown to be in good agreement with the experimental results. It is seen that while neighboring molecules have only a small effect on intramolecular parameters such as bond lengths and bond angles, the intermolecular orientational correlations depend largely on the distance between molecules. The interaction energy between two molecules is investigated to explore the molecular arrangement in the liquid state. A weak attractive interaction is found to exist among molecules, which plays an important role for short-range intermolecular correlations.
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 78 (7), 074601-074601, 2009
一般社団法人 日本物理学会
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詳細情報
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- CRID
- 1390282679173385984
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- NII論文ID
- 130005437524
- 10025962341
- 210000107877
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- NII書誌ID
- AA00704814
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- ISSN
- 13474073
- 00319015
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- NDL書誌ID
- 10280621
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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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- 抄録ライセンスフラグ
- 使用不可