Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis

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

doi:10.1038/srep22099

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arXiv · 1507.02036

Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis

Bo Wang·Wanrun Jiang·Xing Dai·Yang Gao·Zhigang Wang·Rui-Qin Zhang

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Abstract

The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs) crossing the O and H atoms of the hydrogen-bond in water dimer. Energy decomposition analysis also shows a non-negligible contribution of the induction term. These results illustrate the covalent-like character of the hydrogen bond between water molecules, which contributes to the essential understanding of ice, liquid water, related materials, and life sciences.

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Bo Wang, Wanrun Jiang, Xing Dai, Yang Gao, Zhigang Wang, Rui-Qin Zhang. 2015-07-08. Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis. https://doi.org/10.1038/srep22099

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