Molecular orbital analysis of the hydrogen bonded water dimer
Research output: Journal Publications and Reviews (RGC: 21, 22, 62) › 21_Publication in refereed journal › peer-review
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| Original language | English |
|---|---|
| Article number | 22099 |
| Journal / Publication | Scientific Reports |
| Volume | 6 |
| Publication status | Published - 24 Feb 2016 |
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| DOI | DOI |
|---|---|
| Attachment(s) | Documents
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| Link to Scopus | https://www.scopus.com/record/display.uri?eid=2-s2.0-84959192529&origin=recordpage |
| Permanent Link | https://scholars.cityu.edu.hk/en/publications/publication(9a2c3287-9db1-4aaa-863e-8c79279da5cf).html |
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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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 journal › peer-review
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