{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,13]],"date-time":"2025-10-13T17:43:15Z","timestamp":1760377395519,"version":"build-2065373602"},"reference-count":54,"publisher":"Wiley","issue":"5","license":[{"start":{"date-parts":[[2022,12,5]],"date-time":"2022-12-05T00:00:00Z","timestamp":1670198400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["ChemPhysChem"],"published-print":{"date-parts":[[2023,3]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>Quantum wave packet dynamics of the Li(<jats:sup><jats:italic>2<\/jats:italic><\/jats:sup><jats:italic>S<\/jats:italic>)+HCl(<jats:inline-graphic xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"graphic\/cphc202200747-math-0002.png\" xlink:title=\"urn:x-wiley:14394235:media:cphc202200747:cphc202200747-math-0002\"\/>\n) reaction in its electronic ground state is studied. The initial state\u2010selected and energy\u2010resolved dynamical attributes such as reaction probability, integral cross section, and thermal rate constant for the Cl\u2010abstraction and H\u2010abstraction pathways are reported. All partial wave contributions of <jats:italic>J<\/jats:italic> up to 120 were found to be necessary for the title reaction up to the collision energy of \u223c1.0 eV. The dynamical results reveal that the Cl\u2010abstraction is more favored over the H\u2010abstraction for the different rovibrational (<jats:italic>v, j<\/jats:italic>) excitations. Due to the existence of an early barrier in the potential energy surface, the cross sections increase with increasing collision energy. The rate constants also monotonously increase with temperature for both channels. Resonances are identified and characterized in terms of eigenfunctions and lifetimes. Nearly 120 well\u2010resolved eigenstates are reported for the LiHCl complex, and they are categorized as van der Waals (vdW), barrier and product states according to the nodal progressions along (<jats:italic>R, r, \u03b3<\/jats:italic>). The vdW resonances reveal a local\u2010mode behavior of quasibound type at low energies and extended progressions at high energies. Further, the single\u2010quantized periodic orbit type is also observed in the barrier region, which decays very fast. Finally, the lifetime analysis reveals that the vdW resonances can survive as long as \u223c2.2 ps, which is much longer than the lifetime of the resonances in the barrier region.<\/jats:p>","DOI":"10.1002\/cphc.202200747","type":"journal-article","created":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T02:56:04Z","timestamp":1667876164000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Dynamical and Mechanical Insights into the Li(<sup>2<\/sup><i>S<\/i>)+ HCl() Reaction: A Detailed Quantum Wavepacket Study"],"prefix":"10.1002","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3710-9205","authenticated-orcid":false,"given":"Santhakumar","family":"Yeswanth Kumar","sequence":"first","affiliation":[{"name":"Department of Chemistry School of Physical Chemical and Applied Sciences Pondicherry University  Puducherry 605 014 India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1947-1868","authenticated-orcid":false,"given":"Ramanathan","family":"Padmanaban","sequence":"additional","affiliation":[{"name":"Department of Chemistry School of Physical Chemical and Applied Sciences Pondicherry University  Puducherry 605 014 India"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2022,12,5]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1742417"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1671846"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.437330"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.441493"},{"key":"e_1_2_9_5_1","first-page":"475","volume":"86","author":"Hoffmeister M.","year":"1982","journal-title":"Phys. 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