Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis
Atomic and Molecular Clusters
2015-07-09 v1 Chemical Physics
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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Cite
@article{arxiv.1507.02036,
title = {Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis},
author = {Bo Wang and Wanrun Jiang and Xing Dai and Yang Gao and Zhigang Wang and Rui-Qin Zhang},
journal= {arXiv preprint arXiv:1507.02036},
year = {2015}
}
Comments
13 pages, 3 figures in text