A theoretical study on excited-state dynamical properties and laser cooling of zinc monohydride including spin-orbit couplings.

IF 3.8 3区化学 Q2 CHEMISTRY, MULTIDISCIPLINARY Frontiers in Chemistry Pub Date : 2024-08-20 eCollection Date: 2024-01-01 DOI:10.3389/fchem.2024.1460224

Donghui Li, Faiza Fayyaz, Wensheng Bian

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Abstract

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 A²Π_1/2 → X²Σ⁺ _1/2 transition, which features a large vibrational branching ratio R ₀₀ (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.

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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。

通过高精度的ab initio和动力学计算，我们确定了含有过渡金属元素的合适激光冷却候选物，即一氢锌（ZnH）。我们采用了内部收缩多参量构型相互作用方法来计算 ZnH 的五个最低层Λ-S 态，其中包含了自旋轨道耦合效应，计算结果与实验光谱数据非常吻合。我们的研究结果表明，ZnH 的 A2Π 和 B2Σ+ 态的交叉点位置高于 A2Π 态的 v' = 2 振子水平，这表明与更高电子态的交叉不会对激光冷却产生影响。因此，我们基于 A2Π1/2 → X2Σ+ 1/2 转变，利用五个激光器为 ZnH 构建了一个可行的激光冷却方案，该转变具有振动支化比 R 00 大（0.8458）、散射光子数量多（9.8 × 103）和辐射寿命极短（64 ns）的特点。本研究成果证明了电子态交叉和自旋轨道耦合在分子激光冷却研究中的重要性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Frontiers in Chemistry Chemistry-General Chemistry

CiteScore

8.50

自引率

3.60%

发文量

1540

审稿时长

12 weeks

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.