{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,12,10]],"date-time":"2025-12-10T12:49:15Z","timestamp":1765370955657,"version":"3.46.0"},"reference-count":67,"publisher":"Wiley","issue":"2","license":[{"start":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T00:00:00Z","timestamp":1736726400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21773251","22320102004"],"award-info":[{"award-number":["21773251","22320102004"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2025,1,15]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:p>\n                    Various electronically excited states and the feasibility of direct laser cooling of SH, SeH, and TeH are investigated using the highly accurate ab\u00a0initio and dynamical methods. For the detailed calculations of the seven low\u2010lying \u039b\u2010S states of SH, we utilized the internally contracted multireference configuration interaction approach, considering the spin\u2010orbit coupling (SOC) effects. Our calculated spectroscopic constants are in very good agreement with the available experimental results. It is found that, from SH to TeH, the crossing points among the A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    and three electronically excited states gradually shift downward toward the ground vibrational level of the A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    state. This is consistent with our previous findings in other molecular systems and makes the laser cooling of TeH unfeasible. Our calculations indicate that the three crossing points, respectively, between the A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    and a\n                    <jats:sup>4<\/jats:sup>\n                    \u03a3\n                    <jats:sup>\u2212<\/jats:sup>\n                    , A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    and B\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>\u2212<\/jats:sup>\n                    , and A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    and b\n                    <jats:sup>4<\/jats:sup>\n                    \u03a0 states of SH, all lie above the\n                    <jats:italic>v'<\/jats:italic>\n                    \u2009=\u20091 vibrational level of the A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    state, as a result of which the crossings involving electronic states of higher energy would not hinder its laser cooling. Based upon our study on various excited states, we have constructed a viable laser\u2010cooling scheme for SH, utilizing three laser beams and leveraging the A\n                    <jats:sup>2<\/jats:sup>\n                    \u03a3\n                    <jats:sup>+<\/jats:sup>\n                    \u2009\u2192\u2009X\n                    <jats:sup>2<\/jats:sup>\n                    \u03a0 transition. This transition possesses a very large vibrational branching ratio\n                    <jats:italic>R<\/jats:italic>\n                    <jats:sub>00<\/jats:sub>\n                    (0.9558), an abundant number of scattered photons (9.30\u2009\u00d7\u200910\n                    <jats:sup>3<\/jats:sup>\n                    ), and a short radiative lifetime (787\u2009ns). Our work underscores the important role of excited\u2010state crossings in molecular laser cooling and demonstrates that SH emerges as a very good candidate for ultracold molecules.\n                  <\/jats:p>","DOI":"10.1002\/jcc.70019","type":"journal-article","created":{"date-parts":[[2025,1,13]],"date-time":"2025-01-13T10:59:42Z","timestamp":1736765982000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["A Theoretical Study on Crossings Among Electronically Excited States and Laser Cooling of Group\n                    <scp>VIA<\/scp>\n                    (S, Se, and\u00a0Te) Hydrides"],"prefix":"10.1002","volume":"46","author":[{"given":"Donghui","family":"Li","sequence":"first","affiliation":[{"name":"Beijing National Laboratory for Molecular Sciences, Institute of Chemistry Chinese Academy of Sciences  Beijing China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Faiza","family":"Fayyaz","sequence":"additional","affiliation":[{"name":"Beijing National Laboratory for Molecular Sciences, Institute of Chemistry Chinese Academy of Sciences  Beijing China"},{"name":"School of Chemical Sciences University of Chinese Academy of Sciences  Beijing China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wensheng","family":"Bian","sequence":"additional","affiliation":[{"name":"Beijing National Laboratory for Molecular Sciences, Institute of Chemistry Chinese Academy of Sciences  Beijing China"},{"name":"School of Chemical Sciences University of Chinese Academy of Sciences  Beijing China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2025,1,13]]},"reference":[{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature10104"},{"key":"e_1_2_9_3_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature12483"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1126\/science.1248213"},{"key":"e_1_2_9_5_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-022-04620-5"},{"key":"e_1_2_9_6_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-024-07199-1"},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.132.033001"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.88.067901"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1038\/nature09443"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.110.143001"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevA.89.053416"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/c1cp21313j"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA07835D"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.4979566"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1088\/1367-2630\/abd50d"},{"key":"e_1_2_9_16_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2021.778292"},{"key":"e_1_2_9_17_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2022.1009986"},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2024.1460224"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1140\/epjd\/e2004-00167-2"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2020.00020"},{"key":"e_1_2_9_21_1","doi-asserted-by":"publisher","DOI":"10.1039\/df9500900060"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(69)90150-7"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(83)80294-2"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.475108"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1961565"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(68)90185-9"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1677148"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1088\/0031-8949\/21\/6\/006"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2852(89)90094-5"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268978200101301"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1080\/00268978700101851"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1016\/0009-2614(92)85546-M"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1381577"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1088\/1674-1056\/ac003f"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2010.05.005"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1006\/jmsp.2001.8301"},{"key":"e_1_2_9_37_1","unstructured":"H.\u2010J.Werner P. 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