Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer

[2210.01998] Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:2210.01998 (physics) [Submitted on 5 Oct 2022] Title: Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer Authors: Rui Liu , Xinrui Yang , Famin Yu , Zhigang Wang View a PDF of the paper titled Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer, by Rui Liu and 3 other authors View PDF Abstract: The constitutive laws of hydrogen bonds (H-bonds) are central to understanding microphysical processes not precisely observed, especially in terms of structural properties. Previous experiences in water H-bonding revealed that as the intermolecular O...O distance shortens, the O-H stretching frequency redshifts; thus, an elongated O-H bond length can be empirically inferred, which is described as the constitutive law under the cooperative effect. Here, using the high-precision CCSD(T) method, we report a violation of the conventional constitutive law in water dimer. That is, when the variation in the O...O distance changes from stretching by 0.06 to contracting by -0.15 angstrom compared to the equilibrium position, the donor O-H bond length decreases from 0.9724 to 0.9717 angstrom, and the O-H stretching frequency redshifts from 3715 to 3708 cm-1. Our work highlights that the O-H bond length decreases simultaneously with its stretching frequency, which is clearly inconsistent with the previously recognized constitutive law. Comments: 10 pages, 2 figures Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph) Cite as: arXiv:2210.01998 [physics.chem-ph] (or arXiv:2210.01998v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.2210.01998 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Phys. Rev. Research, 2024, 6, L032019 Related DOI : https://doi.org/10.1103/PhysRevResearch.6.L032019 Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Wed, 5 Oct 2022 03:15:09 UTC (557 KB) Full-text links: Access Paper: View a PDF of the paper titled Paradoxical constitutive law between donor O-H bond length and its stretching frequency in water dimer, by Rui Liu and 3 other authors View PDF view license Current browse context: physics.chem-ph < prev | next > new | recent | 2022-10 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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