{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,23]],"date-time":"2026-06-23T11:51:34Z","timestamp":1782215494234,"version":"3.54.5"},"reference-count":50,"publisher":"AIP Publishing","issue":"3","funder":[{"DOI":"10.13039\/501100003819","name":"Natural Science Foundation of Hubei Province","doi-asserted-by":"publisher","award":["2024AFA029"],"award-info":[{"award-number":["2024AFA029"]}],"id":[{"id":"10.13039\/501100003819","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21973109"],"award-info":[{"award-number":["21973109"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21963008"],"award-info":[{"award-number":["21963008"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,7,21]]},"abstract":"<jats:p>The gas-phase reaction Cl + NH3 \u2192 HCl + NH2 is a prototypical hydrogen abstraction reaction, whose minimum energy path involves several intermediate complexes. In this work, a full-dimensional, spin\u2013orbit corrected potential energy surface (SOC PES) is constructed for the ground electronic state of the Cl + NH3 reaction. About 52\u2009000 energy points are sampled and calculated at the UCCSD(T)-F12a\/aug-cc-pVTZ level, in which the data points located in the entrance channel are spin\u2013orbit corrected. The spin\u2013orbit corrections are predicted by a fitted three-dimensional energy surface from about 7520 energy points in the entrance channel at the level of CASSCF (15e, 11o)\/aug-cc-pVTZ. The fundamental-invariant neural network method is utilized to fit the SOC PES, resulting in a total root mean square error of 0.12\u00a0kcal mol\u22121. The calculated thermal rate constants of the Cl + NH3 \u2192 HCl + NH2 reaction on the SOC PES with the soft-zero-point energy constraint agree reasonably well with the available experimental values.<\/jats:p>","DOI":"10.1063\/5.0216562","type":"journal-article","created":{"date-parts":[[2024,7,15]],"date-time":"2024-07-15T10:18:38Z","timestamp":1721038718000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":4,"title":["Accurate <i>ab\u00a0initio<\/i> based potential energy surface and kinetics of the Cl + NH3 \u2192 HCl + NH2 reaction"],"prefix":"10.1063","volume":"161","author":[{"given":"Zhao","family":"Tu","sequence":"first","affiliation":[{"name":"School of Chemical and Environmental Engineering, Hubei Minzu University 1 , Enshi 445000, China"},{"name":"State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences 2 , Wuhan 430071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jiaqi","family":"Li","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences 2 , Wuhan 430071, China"},{"name":"College of Physical Science and Technology, Huazhong Normal University 3 , Wuhan 430079, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1599-2535","authenticated-orcid":false,"given":"Mingjuan","family":"Yang","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences 2 , Wuhan 430071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0004-6190-5775","authenticated-orcid":false,"given":"Yizhuo","family":"Chen","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences 2 , Wuhan 430071, China"},{"name":"College of Physical Science and Technology, Huazhong Normal University 3 , Wuhan 430079, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan","family":"Wang","sequence":"additional","affiliation":[{"name":"School of Chemical and Environmental Engineering, Hubei Minzu University 1 , Enshi 445000, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8401-2364","authenticated-orcid":false,"given":"Hongwei","family":"Song","sequence":"additional","affiliation":[{"name":"State Key Laboratory of Magnetic Resonance Spectroscopy and Imaging, Innovation Academy for Precision Measurement Science and Technology, Chinese Academy of Sciences 2 , Wuhan 430071, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,7,15]]},"reference":[{"key":"2024071510183134100_c1","doi-asserted-by":"publisher","first-page":"584","DOI":"10.1021\/jp065397t","volume":"111","year":"2007","journal-title":"J.\u00a0Phys. 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