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| ファイル | 記述 | サイズ | フォーマット | |
|---|---|---|---|---|
| 1.4932597.pdf | 4.17 MB | Adobe PDF | 見る/開く |
| タイトル: | Notes on simulating two-dimensional Raman and terahertz-Raman signals with a full molecular dynamics simulation approach |
| 著者: | Ito, Hironobu Jo, Ju-Yeon Tanimura, Yoshitaka    https://orcid.org/0000-0002-7913-054X (unconfirmed) |
| 著者名の別形: | 伊藤, 広伸 谷村, 吉隆 |
| 発行日: | 6-Oct-2015 |
| 出版者: | American Institute of Physics |
| 誌名: | Structural Dynamics |
| 巻: | 2 |
| 号: | 5 |
| 論文番号: | 054102 |
| 抄録: | Recent developments in two-dimensional (2D) THz-Raman and 2D Raman spectroscopies have created the possibility for quantitatively investigating the role of many dynamic and structural aspects of the molecular system. We explain the significant points for properly simulating 2D vibrational spectroscopic studies of intermolecular modes using the full molecular dynamics approach, in particular, regarding the system size, the treatment of the thermostat, and inclusion of an Ewald summation for the induced polarizability. Moreover, using the simulation results for water employing various polarization functions, we elucidate the roles of permanent and induced optical properties in determining the 2D profiles of the signal. |
| 著作権等: | © 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License. |
| URI: | http://hdl.handle.net/2433/218324 |
| DOI(出版社版): | 10.1063/1.4932597 |
| PubMed ID: | 26798823 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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