{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,22]],"date-time":"2026-04-22T05:35:08Z","timestamp":1776836108585,"version":"3.51.2"},"reference-count":64,"publisher":"AIP Publishing","issue":"23","funder":[{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","award":["CRG\/2021\/006050"],"award-info":[{"award-number":["CRG\/2021\/006050"]}],"id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cientifico e Tecnol\u00f3gico","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["UI0313B\/QUI\/2020"],"award-info":[{"award-number":["UI0313B\/QUI\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["UI0313P\/QUI\/2020"],"award-info":[{"award-number":["UI0313P\/QUI\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001871","name":"Funda\u00e7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["LA\/P\/0056\/2020"],"award-info":[{"award-number":["LA\/P\/0056\/2020"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004307","name":"Distinguished Middle-Aged and Young Scientist Encourage and Reward Foundation of Shandong Province","doi-asserted-by":"publisher","award":["WSP2023008"],"award-info":[{"award-number":["WSP2023008"]}],"id":[{"id":"10.13039\/501100004307","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,6,21]]},"abstract":"<jats:p>An ab\u00a0initio molecular orbital study has been performed to explore the structural rearrangement and dissociation of SiH4+ radical cation at the X\u03032T2 ground electronic state. All stationary points located on the lowest adiabatic sheet of Jahn\u2013Teller (JT) split X\u03032T2 state are fully optimized and characterized by performing harmonic vibrational frequency calculations. The structural rearrangement is predicted to start with JT distortions involving the doubly-degenerate (e) and triply-degenerate (t2) modes. The e mode reduces the initial Td symmetry of the SiH4+ ground state to a D2d saddle point, which eventually dissociates into the SiH3+(2A1) + H products via C3v local minimum. In turn, an e-type bending of \u03b1H-Si-H yields the SiH2+(2A1) + H2 products through the first C3v local minimum and then the Cs(2A\u2032) global minimum. In the alternative pathway, the t2 mode distorts the initial Td symmetry into a loosely bound C3v local minimum, which further dissociates into the SiH3+(2A1) + H asymptote via totally symmetric Si\u2013H stretching mode, and SiH2+(2A1) + H2 products via H\u2013Si\u2013H bending (e) mode through the Cs(2A\u2032) global minimum. It is further predicted that the Cs global minimum interconverts equivalent structures via a C2v transition structure. In addition, the two dissociation products are found to be connected by a second C2v transition structure.<\/jats:p>","DOI":"10.1063\/5.0213425","type":"journal-article","created":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T12:26:45Z","timestamp":1718627205000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":2,"title":["On the rearrangement and dissociation mechanism of SiH4+ in its triply-degenerate ground state"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3060-795X","authenticated-orcid":false,"given":"T.","family":"Mondal","sequence":"first","affiliation":[{"name":"Department of Chemistry, Koneru Lakshmaiah Education Foundation 1 , Hyderabad 500 075, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1501-3317","authenticated-orcid":false,"given":"A. J. C.","family":"Varandas","sequence":"additional","affiliation":[{"name":"Department of Physics, Qufu Normal University 2 , Qufu, China"},{"name":"Department of Physics, Universidade Federal do Esp\u00edrito Santo 3 , 29075-910 Vit\u00f3ria, Brazil"},{"name":"Department of Chemistry, and Chemistry Centre, University of Coimbra 4 , 3004-535 Coimbra, Portugal"}]}],"member":"317","published-online":{"date-parts":[[2024,6,17]]},"reference":[{"key":"2024061712150552900_c1","doi-asserted-by":"publisher","first-page":"220","DOI":"10.1098\/rspa.1937.0142","volume":"161","year":"1937","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"2024061712150552900_c2","doi-asserted-by":"publisher","first-page":"425","DOI":"10.1098\/rspa.1957.0010","volume":"238","year":"1957","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"2024061712150552900_c3","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1098\/rspa.1958.0022","volume":"244","year":"1958","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"2024061712150552900_c4","first-page":"429","volume":"2","year":"1961","journal-title":"Adv. Spectrosc."},{"key":"2024061712150552900_c5","volume-title":"The Jahn\u2013Teller Effect in Molecules and Crystals","year":"1972"},{"key":"2024061712150552900_c6","doi-asserted-by":"publisher","first-page":"59","DOI":"10.1002\/9780470142813.ch2","volume":"57","year":"1984","journal-title":"Adv. Chem. Phys."},{"key":"2024061712150552900_c7","doi-asserted-by":"publisher","first-page":"1067","DOI":"10.1021\/cr0004411","volume":"101","year":"2001","journal-title":"Chem. Rev."},{"key":"2024061712150552900_c8","first-page":"1","volume-title":"The Jahn\u2013Teller Effect","year":"2006"},{"key":"2024061712150552900_c9","doi-asserted-by":"crossref","DOI":"10.1002\/9780470749593","article-title":"Theory of the Jahn\u2013Teller effect","volume-title":"Handbook of High Resolution Spectroscopy","author":"Quack","year":"2011"},{"key":"2024061712150552900_c10","first-page":"91","volume-title":"Solid State Physics: Advances in Research and Applications","author":"Seitz","year":"1967"},{"key":"2024061712150552900_c11","doi-asserted-by":"publisher","first-page":"72","DOI":"10.1063\/1.1750327","volume":"7","year":"1939","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c12","doi-asserted-by":"publisher","first-page":"1251","DOI":"10.1103\/physrev.108.1251","volume":"108","year":"1957","journal-title":"Phys. Rev."},{"key":"2024061712150552900_c13a","doi-asserted-by":"publisher","first-page":"407","DOI":"10.1103\/PhysRev.187.407","volume":"187","year":"1969","journal-title":"Phys. Rev."},{"key":"2024061712150552900_c13b","doi-asserted-by":"publisher","first-page":"1769","DOI":"10.1016\/0022-3697(69)90245-5","volume":"30","year":"1969","journal-title":"J.\u00a0Phys. Chem. Solids"},{"key":"2024061712150552900_c13c","doi-asserted-by":"publisher","first-page":"6438","DOI":"10.1103\/PhysRevB.26.6438","volume":"26","year":"1982","journal-title":"Phys. Rev. B"},{"key":"2024061712150552900_c13d","doi-asserted-by":"publisher","first-page":"4054","DOI":"10.1063\/1.1726575","volume":"44","year":"1966","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c14","doi-asserted-by":"publisher","first-page":"7696","DOI":"10.1021\/ja00311a078","volume":"107","year":"1985","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024061712150552900_c15","doi-asserted-by":"publisher","first-page":"1775","DOI":"10.1063\/1.454101","volume":"88","year":"1988","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c16","doi-asserted-by":"publisher","first-page":"3700","DOI":"10.1021\/ja00324a066","volume":"106","year":"1984","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024061712150552900_c17","doi-asserted-by":"publisher","first-page":"2793","DOI":"10.1103\/physrevlett.57.2793","volume":"57","year":"1986","journal-title":"Phys. Rev. Lett."},{"key":"2024061712150552900_c18","doi-asserted-by":"publisher","first-page":"3377","DOI":"10.1063\/1.470222","volume":"103","year":"1995","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c19","doi-asserted-by":"publisher","first-page":"173003","DOI":"10.1103\/physrevlett.97.173003","volume":"97","year":"2006","journal-title":"Phys. Rev. Lett."},{"key":"2024061712150552900_c20","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1063\/1.1673835","volume":"53","year":"1970","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c21","doi-asserted-by":"publisher","first-page":"174304","DOI":"10.1063\/1.3658641","volume":"135","year":"2011","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c22","doi-asserted-by":"publisher","first-page":"214320","DOI":"10.1063\/1.4768675","volume":"137","year":"2012","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c23","doi-asserted-by":"publisher","first-page":"3606","DOI":"10.1021\/ct500388k","volume":"10","year":"2014","journal-title":"J.\u00a0Chem. Theory Comput."},{"key":"2024061712150552900_c24","doi-asserted-by":"publisher","first-page":"014304","DOI":"10.1063\/1.4922906","volume":"143","year":"2015","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c25","doi-asserted-by":"publisher","first-page":"10459","DOI":"10.1039\/c5cp07289a","volume":"18","year":"2016","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712150552900_c26","doi-asserted-by":"publisher","first-page":"e1752403","DOI":"10.1080\/00268976.2020.1752403","volume":"118","year":"2020","journal-title":"Mol. Phys."},{"key":"2024061712150552900_c27","doi-asserted-by":"publisher","first-page":"9401","DOI":"10.1039\/c7cp08113h","volume":"20","year":"2018","journal-title":"Phys. Chem. Chem. Phys."},{"key":"2024061712150552900_c28","doi-asserted-by":"publisher","first-page":"2487","DOI":"10.1080\/00268976.2019.1569270","volume":"117","year":"2019","journal-title":"Mol. Phys."},{"key":"2024061712150552900_c29","doi-asserted-by":"publisher","first-page":"281","DOI":"10.1016\/0301-0104(84)85213-1","volume":"84","year":"1984","journal-title":"Chem. Phys."},{"key":"2024061712150552900_c30","doi-asserted-by":"publisher","first-page":"L55","DOI":"10.1086\/184255","volume":"279","year":"1984","journal-title":"Astrophys. J."},{"key":"2024061712150552900_c31","volume-title":"Higher Excited States of Polyatomic Molecules","year":"1974"},{"key":"2024061712150552900_c32","doi-asserted-by":"publisher","first-page":"5105","DOI":"10.1063\/1.436456","volume":"69","year":"1978","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c33","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1103\/physreva.6.21","volume":"6","year":"1972","journal-title":"Phys. Rev. A"},{"key":"2024061712150552900_c34","doi-asserted-by":"publisher","first-page":"157","DOI":"10.1016\/0301-0104(75)80125-x","volume":"9","year":"1975","journal-title":"Chem. Phys."},{"key":"2024061712150552900_c35","doi-asserted-by":"publisher","first-page":"217","DOI":"10.1016\/0301-0104(75)80001-2","volume":"11","year":"1975","journal-title":"Chem. Phys."},{"key":"2024061712150552900_c36","doi-asserted-by":"publisher","first-page":"1160","DOI":"10.1063\/1.450506","volume":"84","year":"1986","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c37","volume-title":"NATO ASI Series B Physics","author":"Ausloos","year":"1974"},{"key":"2024061712150552900_c38","doi-asserted-by":"publisher","first-page":"249","DOI":"10.1016\/0168-1176(84)85082-x","volume":"57","year":"1984","journal-title":"Int. J. Mass Spectrom. Ion Processes"},{"key":"2024061712150552900_c39","doi-asserted-by":"publisher","first-page":"1741","DOI":"10.1063\/1.462129","volume":"96","year":"1992","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c40","doi-asserted-by":"publisher","first-page":"768","DOI":"10.1063\/1.1674057","volume":"53","year":"1970","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c41","doi-asserted-by":"publisher","first-page":"165","DOI":"10.1098\/rspa.1972.0003","volume":"326","year":"1972","journal-title":"Proc. R. Soc. London, Ser. A"},{"key":"2024061712150552900_c42","doi-asserted-by":"publisher","first-page":"8794","DOI":"10.1021\/jp404393n","volume":"117","year":"2013","journal-title":"J.\u00a0Phys. Chem. A"},{"key":"2024061712150552900_c43","doi-asserted-by":"publisher","first-page":"341","DOI":"10.1016\/0168-1176(84)87120-7","volume":"62","year":"1984","journal-title":"Int. J. Mass Spectrom. Ion Processes"},{"key":"2024061712150552900_c44","doi-asserted-by":"publisher","first-page":"93","DOI":"10.1016\/0301-0104(86)85105-9","volume":"103","year":"1986","journal-title":"Chem. Phys."},{"key":"2024061712150552900_c45","doi-asserted-by":"publisher","first-page":"1235","DOI":"10.1063\/1.452213","volume":"86","year":"1987","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c46","doi-asserted-by":"publisher","first-page":"2191","DOI":"10.1021\/ja00269a011","volume":"108","year":"1986","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024061712150552900_c47","doi-asserted-by":"publisher","first-page":"81","DOI":"10.1016\/0166-1280(84)80103-7","volume":"108","year":"1984","journal-title":"J.\u00a0Mol. Struct.: THEOCHEM"},{"key":"2024061712150552900_c48","doi-asserted-by":"publisher","first-page":"278","DOI":"10.1016\/0009-2614(86)80469-9","volume":"130","year":"1986","journal-title":"Chem. Phys. Lett."},{"key":"2024061712150552900_c49","doi-asserted-by":"publisher","first-page":"155","DOI":"10.1021\/j100285a035","volume":"91","year":"1987","journal-title":"J.\u00a0Phys. Chem."},{"key":"2024061712150552900_c50","doi-asserted-by":"publisher","first-page":"1585","DOI":"10.1039\/c39870001585","volume":"104","year":"1987","journal-title":"J.\u00a0Chem. Soc., Chem. Commun."},{"key":"2024061712150552900_c51","doi-asserted-by":"publisher","first-page":"782","DOI":"10.1016\/s0009-2614(96)01152-9","volume":"262","year":"1996","journal-title":"Chem. Phys. Lett."},{"key":"2024061712150552900_c52","doi-asserted-by":"publisher","first-page":"117","DOI":"10.1007\/s10910-012-0067-x","volume":"51","year":"2013","journal-title":"J.\u00a0Math. Chem."},{"key":"2024061712150552900_c53","doi-asserted-by":"publisher","first-page":"1007","DOI":"10.1063\/1.456153","volume":"90","year":"1989","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c54","volume-title":"Gaussian 03, Revision C.02","year":"2004"},{"key":"2024061712150552900_c55","doi-asserted-by":"publisher","first-page":"18","DOI":"10.1103\/RevModPhys.28.18","volume":"28","year":"1956","journal-title":"Rev. Mod. Phys."},{"key":"2024061712150552900_c56","doi-asserted-by":"publisher","first-page":"1365","DOI":"10.1088\/0022-3719\/10\/9\/010","volume":"10","year":"1977","journal-title":"J.\u00a0Phys. C.: Solid State Phys."},{"key":"2024061712150552900_c57","doi-asserted-by":"publisher","first-page":"703","DOI":"10.1107\/S0567739479001686","volume":"A35","year":"1979","journal-title":"Acta. Crystallogr., Sect. A"},{"key":"2024061712150552900_c58","volume-title":"Molecular Vibrations","year":"1955"},{"key":"2024061712150552900_c59","doi-asserted-by":"publisher","first-page":"542","DOI":"10.1063\/1.1729984","volume":"30","year":"1959","journal-title":"J.\u00a0Chem. Phys."},{"key":"2024061712150552900_c60","doi-asserted-by":"publisher","first-page":"5824","DOI":"10.1021\/ja00332a012","volume":"106","year":"1984","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"2024061712150552900_c61","volume-title":"Molpro, version 2010.1; a package of ab\u00a0initio programs","year":"2010"}],"container-title":["The Journal of Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0213425\/19998359\/234302_1_5.0213425.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/pubs.aip.org\/aip\/jcp\/article-pdf\/doi\/10.1063\/5.0213425\/19998359\/234302_1_5.0213425.pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,17]],"date-time":"2024-06-17T12:26:55Z","timestamp":1718627215000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.aip.org\/jcp\/article\/160\/23\/234302\/3298417\/On-the-rearrangement-and-dissociation-mechanism-of"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,6,17]]},"references-count":64,"journal-issue":{"issue":"23","published-print":{"date-parts":[[2024,6,21]]}},"URL":"https:\/\/doi.org\/10.1063\/5.0213425","relation":{},"ISSN":["0021-9606","1089-7690"],"issn-type":[{"value":"0021-9606","type":"print"},{"value":"1089-7690","type":"electronic"}],"subject":[],"published-other":{"date-parts":[[2024,6,21]]},"published":{"date-parts":[[2024,6,17]]},"article-number":"234302"}}