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

[1507.02036] Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Atomic and Molecular Clusters arXiv:1507.02036 (physics) [Submitted on 8 Jul 2015] Title: Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis Authors: Bo Wang , Wanrun Jiang , Xing Dai , Yang Gao , Zhigang Wang , Rui-Qin Zhang View a PDF of the paper titled Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis, by Bo Wang and 5 other authors View PDF 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. Comments: 13 pages, 3 figures in text Subjects: Atomic and Molecular Clusters (physics.atm-clus) ; Chemical Physics (physics.chem-ph) Cite as: arXiv:1507.02036 [physics.atm-clus] (or arXiv:1507.02036v1 [physics.atm-clus] for this version) https://doi.org/10.48550/arXiv.1507.02036 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Sci. Rep. 2016, 6, 22099 Related DOI : https://doi.org/10.1038/srep22099 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Wed, 8 Jul 2015 06:10:08 UTC (338 KB) Full-text links: Access Paper: View a PDF of the paper titled Covalent features in the hydrogen bond of a water dimer: molecular orbital analysis, by Bo Wang and 5 other authors View PDF view license Current browse context: physics.atm-clus < prev | next > new | recent | 2015-07 Change to browse by: physics physics.chem-ph References & Citations NASA ADS Google Scholar Semantic Scholar export BibTeX citation Loading... BibTeX formatted citation × loading... Data provided by: Bookmark Bibliographic Tools Bibliographic and Citation Tools Bibliographic Explorer Toggle Bibliographic Explorer ( What is the Explorer? ) Connected Papers Toggle Connected Papers ( What is Connected Papers? ) Litmaps Toggle Litmaps ( What is Litmaps? ) scite.ai Toggle scite Smart Citations ( What are Smart Citations? ) Code, Data, Media Code, Data and Media Associated with this Article alphaXiv Toggle alphaXiv ( What is alphaXiv? ) Links to Code Toggle CatalyzeX Code Finder for Papers ( What is CatalyzeX? ) DagsHub Toggle DagsHub ( What is DagsHub? ) GotitPub Toggle Gotit.pub ( What is GotitPub? ) Huggingface Toggle Hugging Face ( What is Huggingface? ) ScienceCast Toggle ScienceCast ( What is ScienceCast? ) Demos Demos Replicate Toggle Replicate ( What is Replicate? ) Spaces Toggle Hugging Face Spaces ( What is Spaces? ) Spaces Toggle TXYZ.AI ( What is TXYZ.AI? ) Related Papers Recommenders and Search Tools Link to Influence Flower Influence Flower ( What are Influence Flowers? ) Core recommender toggle CORE Recommender ( What is CORE? ) Author Venue Institution Topic About arXivLabs arXivLabs: experimental projects with community collaborators arXivLabs is a framework that allows collaborators to develop and share new arXiv features directly on our website. Both individuals and organizations that work with arXivLabs have embraced and accepted our values of openness, community, excellence, and user data privacy. arXiv is committed to these values and only works with partners that adhere to them. Have an idea for a project that will add value for arXiv's community? Learn more about arXivLabs . Which authors of this paper are endorsers? | Disable MathJax ( What is MathJax? ) We gratefully acknowledge support from our major funders , member institutions , , and all contributors. About · Help · Contact · Subscribe · Copyright · Privacy · Accessibility · Operational Status (opens in new tab) Major funding support from

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