{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,22]],"date-time":"2026-10-22T13:08:25Z","timestamp":1792674505366,"version":"4.5.0"},"reference-count":41,"publisher":"AIP Publishing","issue":"13","license":[{"start":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T00:00:00Z","timestamp":1790899200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000104","name":"National Aeronautics and Space Administration","doi-asserted-by":"publisher","award":["80NSSC24K0208"],"award-info":[{"award-number":["80NSSC24K0208"]}],"id":[{"id":"10.13039\/100000104","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/T021675\/1"],"award-info":[{"award-number":["EP\/T021675\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2026,10,7]]},"abstract":"<jats:p>We present time-dependent quantum wavepacket simulations of inelastic NO(X) + Ar collisions using the Multi-Configurational Time-Dependent Hartree (MCTDH) method. The computed state-to-state cross sections and opacity functions agree well with time-independent close-coupled calculations. The time-dependent populations and rotational couplings provide a dynamical perspective on the well-known propensity behavior of this near-homonuclear system. In particular, they reveal how the established interplay between parity-conserving \u0394j = 2 and parity-breaking \u0394j = 1 coupling pathways develops during the collision to produce the inverse propensity. A particular emphasis is placed on comparison with mixed quantum\/classical theory (MQCT), which previously offered a time-resolved, trajectory-based interpretation of the inverted rotational-population pattern. By broadening the time-dependent MQCT rotational populations to reflect the quantum packet\u2019s inherent spread in arrival times, we recover the broad sequence of parity-dependent growth seen in MCTDH, although the detailed long-time populations of individual channels differ somewhat between the two methods. Nevertheless, the wavepacket dynamics support the broad mechanistic interpretation obtained from MQCT while providing a rigorous account of the coupling and excitation process.<\/jats:p>","DOI":"10.1063\/5.0355623","type":"journal-article","created":{"date-parts":[[2026,10,2]],"date-time":"2026-10-02T10:50:26Z","timestamp":1790938226000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":1,"title":["Time-dependent quantum dynamics of NO(X) + Ar: Rotational excitation pathways and comparison with mixed quantum\/classical theory"],"prefix":"10.1063","volume":"165","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9225-2728","authenticated-orcid":false,"given":"Christopher","family":"Robertson","sequence":"first","affiliation":[{"name":"Institute of Chemical Sciences, Heriot-Watt University 1 , Edinburgh,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Matthew","family":"Strutton","sequence":"additional","affiliation":[{"name":"Chemistry Research Laboratory, Department of Chemistry, University of Oxford 2 , Oxford,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Max","family":"McCrea","sequence":"additional","affiliation":[{"name":"Chemistry Research Laboratory, Department of Chemistry, University of Oxford 2 , Oxford,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0007-2504-1027","authenticated-orcid":false,"given":"Dulat","family":"Bostan","sequence":"additional","affiliation":[{"name":"Chemistry Department, Marquette University 3 , Milwaukee, Wisconsin 53233,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4667-7645","authenticated-orcid":false,"given":"Dmitri","family":"Babikov","sequence":"additional","affiliation":[{"name":"Chemistry Department, Marquette University 3 , Milwaukee, Wisconsin 53233,","place":["USA"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6491-9812","authenticated-orcid":false,"given":"Matthew L.","family":"Costen","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, Heriot-Watt University 1 , Edinburgh,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3421-0850","authenticated-orcid":false,"given":"Mark","family":"Brouard","sequence":"additional","affiliation":[{"name":"Chemistry Research Laboratory, Department of Chemistry, University of Oxford 2 , Oxford,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0012-974X","authenticated-orcid":false,"given":"Martin J.","family":"Paterson","sequence":"additional","affiliation":[{"name":"Institute of Chemical Sciences, Heriot-Watt University 1 , Edinburgh,","place":["United Kingdom"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2026,10,2]]},"reference":[{"key":"2026100206502398000_c1","doi-asserted-by":"publisher","first-page":"463","DOI":"10.1063\/1.434890","volume":"67","year":"1977","journal-title":"J.\u00a0Chem. 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