Electronic quantum effect on hydrogen bond geometry in water dimer

[1810.01787] Electronic quantum effect on hydrogen bond geometry in water dimer Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:1810.01787 (physics) [Submitted on 3 Oct 2018] Title: Electronic quantum effect on hydrogen bond geometry in water dimer Authors: Danhui Li , Zhiyuan Zhang , Wanrun Jiang , Depeng Zhang , Yu Zhu , Zhigang Wang View a PDF of the paper titled Electronic quantum effect on hydrogen bond geometry in water dimer, by Danhui Li and 5 other authors View PDF Abstract: During compression of a water dimer calculated with high-precision first-principles methods, the trends of H-bond and O-H bond lengths show quantum effect of the electronic structure. We found that the H-bond length keeps decreasing, while the O-H bond length increases up to the stable point and decreases beyond it when the water dimer is further compressed. The remarkable properties are different from those observed in most previous researches which can be understood and extrapolated through classical simulation. The observations can be explained by the decrease in orbital overlap and change in the exchange repulsion interaction between water monomers. The dominant interaction between water monomers changes from electrostatic interaction to exchange repulsion at the turning point of the O-H bond length when the O...O distance is decreased. These findings highlight the quantum effect on the hydrogen bond in extreme conditions and play an important role in the recognition of the hydrogen bond structure and mechanism. Comments: 8 pages, 1 figure Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph) Cite as: arXiv:1810.01787 [physics.chem-ph] (or arXiv:1810.01787v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.1810.01787 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Chin. Phys. Lett. 2021, 38, 013101 Related DOI : https://doi.org/10.1088/0256-307X/38/1/013101 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Wed, 3 Oct 2018 15:13:12 UTC (606 KB) Full-text links: Access Paper: View a PDF of the paper titled Electronic quantum effect on hydrogen bond geometry in water dimer, by Danhui Li and 5 other authors View PDF view license Current browse context: physics.chem-ph < prev | next > new | recent | 2018-10 Change to browse by: physics physics.atm-clus physics.comp-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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