期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 24, 期 12, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/24/12/124107
关键词
-
资金
- MEXT, Japan
- Grants-in-Aid for Scientific Research [21245002] Funding Source: KAKEN
A hybrid quantum mechanics/molecular mechanics (QM/MM) molecular dynamics (MD) simulation is applied to the calculation of surface orientational structure and vibrational spectrum (second-order nonlinear susceptibility) at the vapor/water interface for the first time. The surface orientational structure of the QM water molecules is consistent with the previous MD studies, and the calculated susceptibility reproduces the experimentally reported one, supporting the previous results using the classical force field MD simulation. The present QM/MM MD simulation also demonstrates that the positive sign of the imaginary part of the second-order nonlinear susceptibility at the lower hydrogen bonding OH frequency region originates not from individual molecular orientational structure, but from cooperative electronic structure through the hydrogen bonding network.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据