{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,11]],"date-time":"2025-10-11T02:30:21Z","timestamp":1760149821896,"version":"build-2065373602"},"reference-count":40,"publisher":"MDPI AG","issue":"9","license":[{"start":{"date-parts":[[2023,9,20]],"date-time":"2023-09-20T00:00:00Z","timestamp":1695168000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["61921002","61988102","T2241002","32000914"],"award-info":[{"award-number":["61921002","61988102","T2241002","32000914"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Symmetry"],"abstract":"<jats:p>The fundamental unit for comprehending the physicochemical properties of water, the Zundel cation configuration H5O2+, has yet to be exhaustively evaluated in terms of its interaction with terahertz (THz) electromagnetic waves, characterized by sub-picosecond oscillation periods or pulse widths. In this study, we embark on an investigation of the broad resonance and high-field nonresonant effects of intense THz radiation (ITR) on Zundel cations, utilizing a multifaceted methodological approach that includes density functional theory (DFT) calculations, finite difference time domain (FDTD) algorithm of the Schr\u00f6dinger equation, and ab initio molecular dynamics (AIMD) simulations. Our analysis reveals that the proton potential energy surface (PES) varies in response to the external electric (E) field, suggesting that the interaction frequency of the central proton with the electromagnetic wave encompasses the THz band. This resonance effect is associated with proton behavior that may oscillate or demonstrate periodic tunneling. Moreover, our work uncovers the high-field nonresonant effects of ITR on Zundel cations, manifesting in proton transfer and vibrational excitation of the system. Our findings contribute to the understanding of the interaction between Zundel species and electromagnetic waves by presenting a microscopic view of proton transfer as informed by wavefunction evolution.<\/jats:p>","DOI":"10.3390\/sym15091798","type":"journal-article","created":{"date-parts":[[2023,9,20]],"date-time":"2023-09-20T21:26:32Z","timestamp":1695245192000},"page":"1798","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["High-Field Nonresonant Response of Zundel Cations to Intense Terahertz Radiation"],"prefix":"10.3390","volume":"15","author":[{"given":"Kaicheng","family":"Wang","sequence":"first","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lianghao","family":"Guo","sequence":"additional","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Qin","family":"Zhang","sequence":"additional","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hui","family":"Ning","sequence":"additional","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Chang","family":"Lu","sequence":"additional","affiliation":[{"name":"Department of Electronic Communication and Technology, Shenzhen Institute of Information Technology, No. 2188 Longxiang Avenue, Longgang District, Shenzhen 518172, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Shaomeng","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yubin","family":"Gong","sequence":"additional","affiliation":[{"name":"School of Electronic Science and Engineering, University of Electronic Science and Technology of China, No. 2006, Xiyuan Avenue, West Hi-Tech Zone, Chengdu 611731, China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2023,9,20]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"7529","DOI":"10.1021\/acs.chemrev.5b00674","article-title":"Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges","volume":"116","author":"Ceriotti","year":"2016","journal-title":"Chem. 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