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The spin\u2013orbit-corrected PES is constructed using the Robosurfer program and a fifth-order permutationally invariant polynomial method for fitting the high-accuracy energy points determined by a ManyHF-based coupled-cluster\/triple-zeta-quality composite method. Quasi-classical trajectory simulations are performed at six collision energies between 10 and 60\u00a0kcal mol\u22121. Multiple low-probability product channels are found, including isomerization to isonitrile (CH3NC), but out of the eight possible channels, only the H-abstraction has significant reaction probability; thus, detailed dynamics studies are carried out only for this reaction. The cross sections and opacity functions show that the probability of the H-abstraction reaction increases with increasing collision energy (Ecoll). Scattering angle, initial attack angle, and product relative translational energy distributions indicate that the mechanism changes with the collision energy from indirect\/rebound to direct stripping. The distribution of initial attack angles shows a clear preference for methyl group attack but with different angles at different Ecoll values. Post-reaction energy distributions show that the energy transfer is biased toward the products\u2019 relative translational energy instead of their internal energy. Rotational and vibrational energy have about the same amount of contribution to the internal energy in the case of both products (HCl and CH2CN), i.e., both of them are formed with high rotational excitations. HCl is produced mostly in the ground vibrational state, while a notable fraction of CH2CN is formed with vibrational excitation.<\/jats:p>","DOI":"10.1063\/5.0220917","type":"journal-article","created":{"date-parts":[[2024,8,29]],"date-time":"2024-08-29T10:18:40Z","timestamp":1724926720000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["Dynamics of the Cl + CH3CN reaction on an automatically-developed full-dimensional <i>ab\u00a0initio<\/i> potential energy surface"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-1676-7623","authenticated-orcid":false,"given":"Petra","family":"T\u00f3th","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\/0000-0002-2426-9747","authenticated-orcid":false,"given":"T\u00edmea","family":"Sz\u0171cs","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"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4078-7624","authenticated-orcid":false,"given":"Tibor","family":"Gy\u0151ri","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"}]},{"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":"317","published-online":{"date-parts":[[2024,8,29]]},"reference":[{"key":"2024082910181437300_c1","doi-asserted-by":"publisher","first-page":"435","DOI":"10.1080\/01442350412331329166","volume":"23","year":"2004","journal-title":"Int. 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