書誌事項
- タイトル別名
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- Molecular Interaction Dependence of Liquid Acetic acid and Methyl Formate
- エキタイ ジョウタイ ニオケル サクサン ギサン メチル ノ ブンシカン ソウゴ サヨウ イゾンセイ
抄録
We performed theoretically to reproduce site-selective X-ray emission spectroscopy (XES) spectra of acetic acid and methyl formate in the liquid phase at two oxygen K-edge (OC=O and OOH,OCH3) to observe the intermolecular interaction dependence of XES spectra. Structure sampling as a cluster model was performed from a snapshot of molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. We found that theoretical XES spectra were well reproduced experimentally.
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 14 (3), 60-62, 2015
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390001205181480320
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- NII論文ID
- 130005099919
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- ISSN
- 13473824
- 13471767
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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
- IRDB
- Crossref
- CiNii Articles
- KAKEN
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- 抄録ライセンスフラグ
- 使用不可