| イベント名 |
ジョイントセミナー Semiquantum molecular dynamics simulation of condensed phase |
|---|---|
| イベント種類 | セミナー |
| 講演者(講師) | |
| イベント詳細 | 講演者：金賢得（京都大学大学院理学研究科） Semiquantum liquid water molecular dynamics simulation was developed using the time-dependent Hartree approach. The molecular dynamics simulation of semiquantum water demonstrated that the semiquantum hydrogen atoms make the liquid water less structured and the hydrogen bonds weakened. The poor structurization in liquid water was inferred from the increased mobility of a water molecule and the redshift of OH stretching frequency. We proposed that a liquid free energy landscape is smoothed due to semiquantum hydrogen atoms, and influences the liquid structure and dynamics. The semiquantum molecular dynamics simulation method was further applied to a microscopic analysis of hydrogen bond exchange dynamics in water. We also developed an efficient theoretical framework of a non-Born-Oppenheimer nuclear and electron wave packet method and applied it to intra- and inter-molecular energies of a hydrogen dimer. |
| 対象 | 教職員向け 在学生向け |
| 使用言語 | |
| キーワード | |
| 開催期間 | 2013年2月1日 17:15 〜 17:45 |
| 会場 |
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| 定員 | なし |
| 申込み方法 | 事前申込み不要 |
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