書誌事項
- タイトル別名
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- Electronic State and Structure of Carbonate in Aqueous Solution by Soft X-ray Spectroscopy
- ナン Xセン ブンコウホウ ニヨル タンサン スイヨウエキ ノ デンシ ジョウタイ ト コウゾウ
抄録
<p>We performed theoretically to reproduce site-selective X-ray emission spectroscopy (XES) spectra of carbonate in the liquid phase at the oxygen K-edge. Structure sampling as a cluster model was performed from a snapshot of the first principles molecular dynamics simulation. Relative intensities of XES with core-hole excited state dynamics simulation were calculated using density functional theory. Theoretical XES spectra for CO32- and HCO3− were well reproduced experimentally and that for H2CO3 was predicted.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 15 (3), 53-54, 2016
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
- 1390282680155969280
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- NII論文ID
- 130005605871
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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