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ファイル | 記述 | サイズ | フォーマット | |
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j.chemphys.2016.07.002.pdf | 875.1 kB | Adobe PDF | 見る/開く |
タイトル: | Full molecular dynamics simulations of liquid water and carbon tetrachloride for two-dimensional Raman spectroscopy in the frequency domain |
著者: | Jo, Ju Yeon Ito, Hironobu Tanimura, Yoshitaka https://orcid.org/0000-0002-7913-054X (unconfirmed) |
著者名の別形: | 趙, 珠延 伊藤, 宏伸 谷村, 吉隆 |
キーワード: | 2D Raman spectroscopy Molecular dynamics simulation |
発行日: | 20-Dec-2016 |
出版者: | Elsevier B.V. |
誌名: | Chemical Physics |
巻: | 481 |
開始ページ: | 245 |
終了ページ: | 249 |
抄録: | Frequency-domain two-dimensional (2D) Raman signals, which are equivalent to coherent two-dimensional Raman scattering (COTRAS) signals, for liquid water and carbon tetrachloride were calculated using an equilibrium–nonequilibrium hybrid molecular dynamics (MD) simulation algorithm. An appropriate representation of the 2D Raman spectrum obtained from MD simulations provides an easy-to-understand depiction of structural and dynamical properties. We elucidate mechanisms governing the 2D signal profiles involving anharmonic mode–mode coupling and the nonlinearities of the polarizability for the intermolecular and intramolecular vibrational modes. The predicted signal profiles and intensities can be utilized to analyze recently developed single-beam 2D spectra, whose signals are generated from a coherently controlled pulse, allowing the single-beam measurement to be carried out more efficiently. Moreover, the MD simulation results allow us to visualize the molecular structure and dynamics by comparing the accurately calculated spectrum with experimental result. |
著作権等: | © 2016. This manuscript version is made available under the CC-BY-NC-ND 4.0 license http://creativecommons.org/licenses/by-nc-nd/4.0/. この論文は出版社版でありません。引用の際には出版社版をご確認ご利用ください。 This is not the published version. Please cite only the published version. |
URI: | http://hdl.handle.net/2433/241681 |
DOI(出版社版): | 10.1016/j.chemphys.2016.07.002 |
出現コレクション: | 学術雑誌掲載論文等 |
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