• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Semiquantum molecular dynamics simulation of liquid waterby time-dependent Hartree approach
【24h】

Semiquantum molecular dynamics simulation of liquid waterby time-dependent Hartree approach

机译：时变Hartree方法模拟液态水的半量子分子动力学

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Semiquantum liquid water molecular dynamics simulation was developed using the time-dependentHartree approach. The classical infra- and intermolecular potential functions of water were extendedto describe the wave packet (WP) hydrogen atoms. The equations of motion with an extended phasespace including auxiliary coordinates and momenta representing the hydrogen WP widths werederived and solved. The molecular dynamics simulation of semiquantum water demonstrated thatthe semiquantum hydrogen atoms make the liquid water less structured and the hydrogen bondsweakened. The poor structurization in liquid water was inferred from the increased mobility of awater molecule and the redshift of OH stretching frequency. The zero-point energy introduced bythe semiquantum hydrogens enhances the anharmonic potential effects and contributes to theredshifted OH stretching vibration. We found a significant peak around 4400 cm-1 in the absorptionspectrum resulting from the energy exchange between the WP width dynamics and the coupling ofthe OH stretching mode and the rotational motion of each water. We proposed that a liquid freeenergy landscape is smoothed due to semiquantum hydrogen atoms, and influences the liquidstructure and dynamics.
机译：使用与时间有关的Hartree方法开发了半量子液体水分子动力学模拟。扩展了经典的水分子下和分子间势能函数，以描述波包（WP）氢原子。推导并求解了具有扩展相空间的运动方程，该运动方程包括辅助坐标和表示氢WP宽度的矩。半量子水的分子动力学模拟表明，半量子氢原子使液态水的结构化程度降低，氢键减弱。液态水中不良的结构化是由于水分子迁移率的增加和OH拉伸频率的红移而引起的。由半量子氢引入的零点能量增强了非谐电势效应，并促进了红移的OH拉伸振动。我们在吸收光谱中的4400 cm-1附近发现了一个明显的峰，这是由于WP宽度动力学与OH拉伸模式的耦合以及每种水的旋转运动之间的能量交换而引起的。我们提出，由于半量子氢原子而使液体自由能态变得平滑，并影响了液体结构和动力学。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号