Molecular orbital analysis of the hydrogen bonded water dimer

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Bo Wang
  • Wanrun Jiang
  • Xin Dai
  • Yang Gao
  • Zhigang Wang

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Detail(s)

Original languageEnglish
Article number22099
Journal / PublicationScientific Reports
Volume6
Publication statusPublished - 24 Feb 2016

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Abstract

As an essential interaction in nature, hydrogen bonding plays a crucial role in many material formations and biological processes, requiring deeper understanding. Here, using density functional theory and post-Hartree-Fock methods, we reveal two hydrogen bonding molecular orbitals crossing the hydrogen-bond's O and H atoms in the water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. Our finding sheds light on the essential understanding of hydrogen bonding in ice, liquid water, functional materials and biological systems.

Research Area(s)

Citation Format(s)

Molecular orbital analysis of the hydrogen bonded water dimer. / Wang, Bo; Jiang, Wanrun; Dai, Xin et al.
In: Scientific Reports, Vol. 6, 22099, 24.02.2016.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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