{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,9]],"date-time":"2026-09-09T00:18:56Z","timestamp":1788913136363,"version":"build-2803163510"},"reference-count":63,"publisher":"AIP Publishing","issue":"5","funder":[{"DOI":"10.13039\/100000165","name":"Division of Chemistry","doi-asserted-by":"publisher","award":["CHE-2102402"],"award-info":[{"award-number":["CHE-2102402"]}],"id":[{"id":"10.13039\/100000165","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,2,7]]},"abstract":"<jats:p>We show that standard Ehrenfest dynamics does not conserve linear and angular momentum when using a basis of truncated adiabatic states. However, we also show that previously proposed effective Ehrenfest equations of motion [M. Amano and K. Takatsuka, \u201cQuantum fluctuation of electronic wave-packet dynamics coupled with classical nuclear motions,\u201d J. Chem. Phys. 122, 084113 (2005) and V. Krishna, \u201cPath integral formulation for quantum nonadiabatic dynamics and the mixed quantum classical limit,\u201d J. Chem. Phys. 126, 134107 (2007)] involving the non-Abelian Berry force do maintain momentum conservation. As a numerical example, we investigate the Kramers doublet of the methoxy radical using generalized Hartree\u2013Fock with spin\u2013orbit coupling and confirm that angular momentum is conserved with the proper equations of motion. Our work makes clear some of the limitations of the Born\u2013Oppenheimer approximation when using ab\u00a0initio electronic structure theory to treat systems with unpaired electronic spin degrees of freedom, and we demonstrate that Ehrenfest dynamics can offer much improved, qualitatively correct results.<\/jats:p>","DOI":"10.1063\/5.0177778","type":"journal-article","created":{"date-parts":[[2024,2,4]],"date-time":"2024-02-04T08:30:54Z","timestamp":1707035454000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":14,"title":["Total angular momentum conservation in Ehrenfest dynamics with a truncated basis of adiabatic states"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-0511-7665","authenticated-orcid":false,"given":"Zhen","family":"Tao","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Pennsylvania 1 , Philadelphia, Pennsylvania 19104, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6445-7462","authenticated-orcid":false,"given":"Xuezhi","family":"Bian","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Pennsylvania 1 , Philadelphia, Pennsylvania 19104, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9140-2782","authenticated-orcid":false,"given":"Yanze","family":"Wu","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Pennsylvania 1 , Philadelphia, Pennsylvania 19104, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9681-3775","authenticated-orcid":false,"given":"Jonathan","family":"Rawlinson","sequence":"additional","affiliation":[{"name":"Department of Mathematics, University of Manchester 2 , Manchester M13 9PL, United Kingdom"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-4438-0952","authenticated-orcid":false,"given":"Robert G.","family":"Littlejohn","sequence":"additional","affiliation":[{"name":"Department of Physics, University of California 3 , Berkeley, California 94720, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2170-2020","authenticated-orcid":false,"given":"Joseph E.","family":"Subotnik","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Pennsylvania 1 , Philadelphia, Pennsylvania 19104, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,2,2]]},"reference":[{"key":"2024020408304651100_c1","doi-asserted-by":"publisher","first-page":"084113","DOI":"10.1063\/1.1854115","article-title":"Quantum fluctuation of electronic wave-packet dynamics coupled with classical nuclear motions","volume":"122","year":"2005","journal-title":"J. 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