{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T19:47:47Z","timestamp":1782935267999,"version":"3.54.5"},"reference-count":48,"publisher":"Royal Society of Chemistry (RSC)","issue":"47","license":[{"start":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T00:00:00Z","timestamp":1667865600000},"content-version":"vor","delay-in-days":311,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/3.0\/"}],"funder":[{"DOI":"10.13039\/501100018818","name":"National Research, Development and Innovation Office","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100018818","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005881","name":"Emberi Eroforr\u00e1sok Miniszt\u00e9riuma","doi-asserted-by":"publisher","award":["20391-3\/2018\/FEKUSTRAT"],"award-info":[{"award-number":["20391-3\/2018\/FEKUSTRAT"]}],"id":[{"id":"10.13039\/501100005881","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100005881","name":"Emberi Eroforr\u00e1sok Miniszt\u00e9riuma","doi-asserted-by":"publisher","award":["TKP2021-NVA-19"],"award-info":[{"award-number":["TKP2021-NVA-19"]}],"id":[{"id":"10.13039\/501100005881","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011019","name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal","doi-asserted-by":"publisher","award":["K-125317"],"award-info":[{"award-number":["K-125317"]}],"id":[{"id":"10.13039\/501100011019","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["rsc.org"],"crossmark-restriction":true},"short-container-title":["Phys. Chem. Chem. Phys."],"abstract":"<jats:p>\n                    We develop a high-level spin\u2013orbit-corrected analytical\n                    <jats:italic>ab initio<\/jats:italic>\n                    potential energy surface and perform quasi-classical trajectory simulations to study the dynamics of the 9-atomic HI + C\n                    <jats:sub>2<\/jats:sub>\n                    H\n                    <jats:sub>5<\/jats:sub>\n                    \u2192 I + C\n                    <jats:sub>2<\/jats:sub>\n                    H\n                    <jats:sub>6<\/jats:sub>\n                    reaction in full (21) dimensions.\n                  <\/jats:p>","DOI":"10.1039\/d2cp04416a","type":"journal-article","created":{"date-parts":[[2022,11,8]],"date-time":"2022-11-08T04:09:06Z","timestamp":1667880546000},"page":"29084-29091","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Automated full-dimensional potential energy surface development and quasi-classical dynamics for the HI(X\n                    <sup>1<\/sup>\n                    \u03a3\n                    <sup>+<\/sup>\n                    ) + C\n                    <sub>2<\/sub>\n                    H\n                    <sub>5<\/sub>\n                    \u2192 I(\n                    <sup>2<\/sup>\n                    P\n                    <sub>3\/2<\/sub>\n                    ) + C\n                    <sub>2<\/sub>\n                    H\n                    <sub>6<\/sub>\n                    reaction"],"prefix":"10.1039","volume":"24","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-4256-9874","authenticated-orcid":false,"given":"Cangtao","family":"Yin","sequence":"first","affiliation":[{"name":"MTA-SZTE Lend\u00fclet Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich B\u00e9la t\u00e9r 1, Szeged, H-6720, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5136-4777","authenticated-orcid":false,"given":"G\u00e1bor","family":"Czak\u00f3","sequence":"additional","affiliation":[{"name":"MTA-SZTE Lend\u00fclet Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich B\u00e9la t\u00e9r 1, Szeged, H-6720, Hungary"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"292","published-online":{"date-parts":[[2022]]},"reference":[{"key":"D2CP04416A\/cit1\/1","doi-asserted-by":"crossref","first-page":"1347","DOI":"10.1021\/ja00160a009","volume":"112","author":"Seetula","year":"1990","journal-title":"J. Am. Chem. Soc."},{"key":"D2CP04416A\/cit2\/1","doi-asserted-by":"crossref","first-page":"3742","DOI":"10.1021\/j100117a019","volume":"97","author":"Chen","year":"1993","journal-title":"J. Phys. Chem."},{"key":"D2CP04416A\/cit3\/1","doi-asserted-by":"crossref","first-page":"891","DOI":"10.1039\/a706440c","volume":"94","author":"Seetula","year":"1998","journal-title":"J. Chem. Soc., Faraday Trans."},{"key":"D2CP04416A\/cit4\/1","doi-asserted-by":"crossref","first-page":"3807","DOI":"10.1039\/b001350l","volume":"2","author":"Seetula","year":"2000","journal-title":"Phys. Chem. Chem. Phys."},{"key":"D2CP04416A\/cit5\/1","doi-asserted-by":"crossref","first-page":"423","DOI":"10.1002\/jcc.10388","volume":"25","author":"Sheng","year":"2004","journal-title":"J. Comput. Chem."},{"key":"D2CP04416A\/cit6\/1","doi-asserted-by":"crossref","first-page":"5847","DOI":"10.1021\/jp209081v","volume":"116","author":"Golden","year":"2012","journal-title":"J. Phys. Chem. 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Phys."}],"container-title":["Physical Chemistry Chemical Physics"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.rsc.org\/en\/content\/articlepdf\/2022\/CP\/D2CP04416A","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,1]],"date-time":"2026-07-01T18:07:46Z","timestamp":1782929266000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.rsc.org\/cp\/article\/24\/47\/29084-29091\/762534"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2022]]},"references-count":48,"journal-issue":{"issue":"47","published-print":{"date-parts":[[2022,12,7]]}},"URL":"https:\/\/doi.org\/10.1039\/d2cp04416a","relation":{},"ISSN":["1463-9076","1463-9084"],"issn-type":[{"value":"1463-9076","type":"print"},{"value":"1463-9084","type":"electronic"}],"subject":[],"published":{"date-parts":[[2022]]}}}