Correlation between electron delocalization and structural planarization in small water rings

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

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Author(s)

  • Bo Wang
  • Li Wang
  • Xing Dai
  • Yang Gao
  • Wanrun Jiang
  • Jie Han
  • Zhigang Wang

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)817-819
Journal / PublicationInternational Journal of Quantum Chemistry
Volume115
Issue number13
Publication statusPublished - 1 Jul 2015

Abstract

The discovery of the covalent-like character of the hydrogen bonding (H-bonding) system [Science 342, 611(2013)] has promoted a renewal of our understanding of the electronic and geometric structures of water clusters. In this work, based on density functional theory calculations, we show that the preferential formation of a stable quasiplanar structure of (H2O)n(n-=-3-6) is closely related to three kinds of delocalized molecular orbitals (MOs; denoted as MO-I, II, and III) of water rings. These originate from the 2p lone pair electrons of oxygen (O), the 2p bond electrons of O and the 1s electrons of H and the 2s electrons of O and 1s electrons of H, respectively. To maximize the orbital overlaps of the three MOs, geometric planarization is needed. The contribution of the orbital interaction is more than 30% in all the water rings according to our energy decomposition analysis, highlighting the considerable covalent-like characters of H-bonds.

Research Area(s)

  • density functional theory, electronic structure, hydrogen bonding, molecular orbital, quasiplanar structure

Citation Format(s)

Correlation between electron delocalization and structural planarization in small water rings. / Wang, Bo; Wang, Li; Dai, Xing et al.
In: International Journal of Quantum Chemistry, Vol. 115, No. 13, 01.07.2015, p. 817-819.

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review