{"title":"包括自旋轨道耦合在内的一氢锌激发态动力学特性和激光冷却理论研究。","authors":"Donghui Li, Faiza Fayyaz, Wensheng Bian","doi":"10.3389/fchem.2024.1460224","DOIUrl":null,"url":null,"abstract":"<p><p>By means of highly accurate <i>ab initio</i> 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 Λ-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<sup>2</sup>Π and B<sup>2</sup>Σ<sup>+</sup> states of ZnH is above the <i>v</i>' = 2 vibrational level of the A<sup>2</sup>Π 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<sup>2</sup>Π<sub>1/2</sub> → X<sup>2</sup>Σ<sup>+</sup> <sub>1/2</sub> transition, which features a large vibrational branching ratio <i>R</i> <sub>00</sub> (0.8458), a large number of scattered photons (9.8 × 10<sup>3</sup>) and an extremely short radiative lifetime (64 ns). The present work demonstrates the importance of electronic state crossings and spin-orbit couplings in the study of molecular laser cooling.</p>","PeriodicalId":12421,"journal":{"name":"Frontiers in Chemistry","volume":null,"pages":null},"PeriodicalIF":3.8000,"publicationDate":"2024-08-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11368768/pdf/","citationCount":"0","resultStr":"{\"title\":\"A theoretical study on excited-state dynamical properties and laser cooling of zinc monohydride including spin-orbit couplings.\",\"authors\":\"Donghui Li, Faiza Fayyaz, Wensheng Bian\",\"doi\":\"10.3389/fchem.2024.1460224\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>By means of highly accurate <i>ab initio</i> 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 Λ-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<sup>2</sup>Π and B<sup>2</sup>Σ<sup>+</sup> states of ZnH is above the <i>v</i>' = 2 vibrational level of the A<sup>2</sup>Π 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<sup>2</sup>Π<sub>1/2</sub> → X<sup>2</sup>Σ<sup>+</sup> <sub>1/2</sub> transition, which features a large vibrational branching ratio <i>R</i> <sub>00</sub> (0.8458), a large number of scattered photons (9.8 × 10<sup>3</sup>) and an extremely short radiative lifetime (64 ns). The present work demonstrates the importance of electronic state crossings and spin-orbit couplings in the study of molecular laser cooling.</p>\",\"PeriodicalId\":12421,\"journal\":{\"name\":\"Frontiers in Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":3.8000,\"publicationDate\":\"2024-08-20\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11368768/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Frontiers in Chemistry\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://doi.org/10.3389/fchem.2024.1460224\",\"RegionNum\":3,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Frontiers in Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.3389/fchem.2024.1460224","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/1/1 0:00:00","PubModel":"eCollection","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
A theoretical study on excited-state dynamical properties and laser cooling of zinc monohydride including spin-orbit couplings.
By means of highly accurate ab initio 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 Λ-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 A2Π and B2Σ+ states of ZnH is above the v' = 2 vibrational level of the A2Π 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 A2Π1/2 → X2Σ+1/2 transition, which features a large vibrational branching ratio R00 (0.8458), a large number of scattered photons (9.8 × 103) and an extremely short radiative lifetime (64 ns). The present work demonstrates the importance of electronic state crossings and spin-orbit couplings in the study of molecular laser cooling.
期刊介绍：
Frontiers in Chemistry is a high visiblity and quality journal, publishing rigorously peer-reviewed research across the chemical sciences. Field Chief Editor Steve Suib at the University of Connecticut is supported by an outstanding Editorial Board of international researchers. This multidisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to academics, industry leaders and the public worldwide.
Chemistry is a branch of science that is linked to all other main fields of research. The omnipresence of Chemistry is apparent in our everyday lives from the electronic devices that we all use to communicate, to foods we eat, to our health and well-being, to the different forms of energy that we use. While there are many subtopics and specialties of Chemistry, the fundamental link in all these areas is how atoms, ions, and molecules come together and come apart in what some have come to call the “dance of life”.
All specialty sections of Frontiers in Chemistry are open-access with the goal of publishing outstanding research publications, review articles, commentaries, and ideas about various aspects of Chemistry. The past forms of publication often have specific subdisciplines, most commonly of analytical, inorganic, organic and physical chemistries, but these days those lines and boxes are quite blurry and the silos of those disciplines appear to be eroding. Chemistry is important to both fundamental and applied areas of research and manufacturing, and indeed the outlines of academic versus industrial research are also often artificial. Collaborative research across all specialty areas of Chemistry is highly encouraged and supported as we move forward. These are exciting times and the field of Chemistry is an important and significant contributor to our collective knowledge.
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