Molecular orbital analysis of the hydrogen bonded water dimer

Bo Wang; Wanrun Jiang; Xin Dai; Yang Gao; Zhigang Wang; Rui-Qin Zhang

doi:10.1038/srep22099

Molecular orbital analysis of the hydrogen bonded water dimer

Bo Wang
, Wanrun Jiang
, Xin Dai
, Yang Gao
, Zhigang Wang^*
, Rui-Qin Zhang^*

^*Corresponding author for this work

Centre for Functional Photonics

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

51 Citations (Scopus)

73 Downloads (CityUHK Scholars)

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.

Original language	English
Article number	22099
Journal	Scientific Reports
Volume	6
DOIs	https://doi.org/10.1038/srep22099
Publication status	Published - 24 Feb 2016

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This full text is made available under CC-BY 4.0. https://creativecommons.org/licenses/by/4.0/

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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.",

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AU - Wang, Bo

AU - Jiang, Wanrun

AU - Dai, Xin

AU - Gao, Yang

AU - Wang, Zhigang

AU - Zhang, Rui-Qin

PY - 2016/2/24

Y1 - 2016/2/24

N2 - 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.

AB - 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.

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SN - 2045-2322

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Molecular orbital analysis of the hydrogen bonded water dimer

Abstract

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Corrigendum: Molecular orbital analysis of the hydrogen bonded water dimer(Scientific Reports (2016) 6:22099 DOI 10.1038/srep22099)

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