Reorientation of OH-group connecting bifurcated H-bond acceptors in liquid water

Ping Han Tang, Yi Yao Fan, Wei Lin Hsu, Ten-Ming Wu*

*Corresponding author for this work

研究成果: Article

1 引文 斯高帕斯(Scopus)

摘要

The OH-group connecting bifurcated H-bond (HB) acceptors is one case of the three-centered HBs found in physical and biological systems. An example is the transition state of molecular reorientation jump mechanism in liquid water, ionic solutions, and hydration shells of biomolecules. In this Letter, the orientational time correlation functions of these special OH-groups in water were studied by performing molecular dynamics simulations and using the normal-mode approach developed recently. The reorientation angle of the OH-group before entering the diffusive regime can be estimated through the plateau in the mean-square rotational displacement calculated by several methods.

原文English
頁(從 - 到)168-174
頁數7
期刊Chemical Physics Letters
710
DOIs
出版狀態Published - 16 十月 2018

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