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

Research output: Contribution to journalArticlepeer-review

1 Scopus citations


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.

Original languageAmerican English
Pages (from-to)168-174
Number of pages7
JournalChemical Physics Letters
StatePublished - 16 Oct 2018


  • Bifurcated H-bond
  • Mean-square rotational displacement
  • OH-group
  • Orientational time correlation function


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