Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer

[2306.11234] Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer Skip to main content Search Submit Donate Log in Search arXiv Press Enter to search · Advanced search Physics > Chemical Physics arXiv:2306.11234 (physics) [Submitted on 20 Jun 2023] Title: Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer Authors: Xinrui Yang , Rui Liu , Ruiqi Xu , Zhigang Wang View a PDF of the paper titled Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer, by Xinrui Yang and 3 other authors View PDF Abstract: The donor-acceptor exchange (DAE) is a significant hydrogen bond network rearrangement (HBNR) mechanism because it can lead to the change of hydrogen bond direction. In this work, we report a new DAE mechanism found in water trimer that is realized by sequential flipping (SF) of all molecules rather than the well-known proton transfer (PT) process. Meanwhile, the SF process has a much smaller potential barrier (0.262 eV) than the previously predicted collective rotation process (about 1.7 eV), implying that SF process is a main flipping process that can lead to DAE. Importantly, high-precision ab initio calculations show that SF-DAE can make the water ring to show a clear chiral difference from PT-DAE, which brings the prospect of distinguishing the two confusing processes based on circular dichroism spectra. The reaction rate analysis including the quantum tunneling indicates an obvious temperature-dependent competitive relationship between SF and PT processes, specifically, the SF process dominates above 65 K, while the PT process dominates below 65 K. Therefore, in most cases, the contribution for DAE mainly comes from the flipping process, rather than the PT process as previously thought. Our work enriches the understanding of the DAE mechanism in water trimer and provides a piece of the jigsaw that has been sought to the HBNR mechanism. Comments: 9 pages, 4 figures Subjects: Chemical Physics (physics.chem-ph) ; Atomic and Molecular Clusters (physics.atm-clus); Computational Physics (physics.comp-ph) Cite as: arXiv:2306.11234 [physics.chem-ph] (or arXiv:2306.11234v1 [physics.chem-ph] for this version) https://doi.org/10.48550/arXiv.2306.11234 Focus to learn more arXiv-issued DOI via DataCite Journal reference: Phys. Chem. Chem. Phys. 2023, 25, 21957-21963 Related DOI : https://doi.org/10.1039/d3cp02666c Focus to learn more DOI(s) linking to related resources Submission history From: Zhigang Wang [ view email ] [v1] Tue, 20 Jun 2023 01:51:13 UTC (1,224 KB) Full-text links: Access Paper: View a PDF of the paper titled Sequential Flipping: A Donor-Acceptor Exchange Mechanism in Water Trimer, by Xinrui Yang and 3 other authors View PDF view license Current browse context: physics.chem-ph < prev | next > new | recent | 2023-06 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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