{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T12:41:38Z","timestamp":1765370498303,"version":"3.41.2"},"reference-count":41,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2024,8,20]],"date-time":"2024-08-20T00:00:00Z","timestamp":1724112000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["22320102004 21773251"],"award-info":[{"award-number":["22320102004 21773251"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100021187","name":"Beijing National Laboratory for Molecular Sciences","doi-asserted-by":"publisher","award":["2022BMS20096"],"award-info":[{"award-number":["2022BMS20096"]}],"id":[{"id":"10.13039\/501100021187","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>By means of highly accurate <jats:italic>ab initio<\/jats:italic> and dynamical calculations, we identify a suitable laser cooling candidate that contains a transition metal element, namely zinc monohydride (ZnH). The internally contracted multireference configuration interaction method is employed to compute the five lowest-lying \u039b-S states of ZnH with the spin-orbit coupling effects included, and very good agreement is obtained between our calculated and experimental spectroscopic data. Our findings show that the position of crossing point of the A<jats:sup>2<\/jats:sup>\u03a0 and B<jats:sup>2<\/jats:sup>\u03a3<jats:sup>+<\/jats:sup> states of ZnH is above the <jats:italic>v<\/jats:italic>\u2032 = 2 vibrational level of the A<jats:sup>2<\/jats:sup>\u03a0 state indicating that the crossings with higher electronic states will have no effect on laser cooling. Hence, we construct a feasible laser-cooling scheme for ZnH using five lasers based on the A<jats:sup>2<\/jats:sup>\u03a0<jats:sub>1\/2<\/jats:sub> \u2192 X<jats:sup>2<\/jats:sup>\u03a3<jats:sup>+<\/jats:sup><jats:sub>1\/2<\/jats:sub> transition, which features a large vibrational branching ratio <jats:italic>R<\/jats:italic><jats:sub>00<\/jats:sub> (0.8458), a large number of scattered photons (9.8 \u00d7 10<jats:sup>3<\/jats:sup>) and an extremely short radiative lifetime (64\u00a0ns). The present work demonstrates the importance of electronic state crossings and spin-orbit couplings in the study of molecular laser cooling.<\/jats:p>","DOI":"10.3389\/fchem.2024.1460224","type":"journal-article","created":{"date-parts":[[2024,8,20]],"date-time":"2024-08-20T05:04:27Z","timestamp":1724130267000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":1,"title":["A theoretical study on excited-state dynamical properties and laser cooling of zinc monohydride including spin-orbit couplings"],"prefix":"10.3389","volume":"12","author":[{"given":"Donghui","family":"Li","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Faiza","family":"Fayyaz","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wensheng","family":"Bian","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2024,8,20]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"21","DOI":"10.1016\/j.jms.2017.07.012","article-title":"Fourier transform emission spectra and deperturbation analysis of the A2\u03a0 \u2192 X2\u03a3+ and B2\u03a3+ \u2192 X2\u03a3+ electronic transitions of ZnH","volume":"340","author":"Abbasi","year":"2017","journal-title":"J. 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