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| qua.24146.pdf | 522.94 kB | Adobe PDF | 見る/開く |
| タイトル: | Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets |
| 著者: | Ono, Junichi Kim, Hyeon-Deuk Ando, Koji  |
| 著者名の別形: | 小野, 純一 金, 賢得 安藤, 耕司 |
| キーワード: | hydrogen bond dynamics molecular dynamics simulation quantum effects |
| 発行日: | 5-Feb-2013 |
| 出版者: | Wiley-Blackwell |
| 誌名: | International Journal of Quantum Chemistry |
| 巻: | 113 |
| 号: | 3 |
| 開始ページ: | 356 |
| 終了ページ: | 365 |
| 記述: | A semiquantal (SQ) molecular dynamics (MD) simulation method using spherical Gaussian wave packets (WPs) is applied to a microscopic analysis of hydrogen-bond (H-bond) exchange dynamics in liquid water. We focus on the molecular jump mechanism of H-bond reorientation dynamics proposed from a classical MD simulation by Laage and Hynes (Science 2006, 311, 832). As a notable quantum effect, broadenings of both the oxygen and hydrogen WPs of jumping water are observed associated with the H-bond switching events. Nonetheless, quantum effects on averaged trajectories of structural parameters measured with respect to the WP centers are rather minor. A 1/f fluctuation of local H-bond number is observed in both SQ and classical simulations. This is obtained straightforwardly from the real-time trajectories, in contrast with the originally found 1/f fluctuation (Sasai et al., J. Chem. Phys. 1992, 96, 3045) of the total potential energies collected at quenched inherent structures. The quantum effects are found to accelerate the relaxation of H-bond number fluctuation, which is reflected in the region near the lower bound of the 1/f behavior in the power spectra. New developments in the implementation of SQMD simulations including all atoms are also described. |
| 著作権等: | This is the accepted version of the following article: [Ono, J., Hyeon-Deuk, K. and Ando, K. (2013), Semiquantal molecular dynamics simulations of hydrogen-bond dynamics in liquid water using spherical gaussian wave packets. Int. J. Quantum Chem., 113: 356–365. ], which has been published in final form at http://dx.doi.org/10.1002/qua.24146. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving. 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/2433/217065 |
| DOI(出版社版): | 10.1002/qua.24146 |
| 出現コレクション: | 学術雑誌掲載論文等 |
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