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中国物理学会期刊

AlH分子10个Λ-S态和26个Ω态光谱性质的理论研究

CSTR: 32037.14.aps.72.20230615

Theoretical study on spectroscopic properties of 10 Λ-S and 26 Ω states for AlH molecule

CSTR: 32037.14.aps.72.20230615
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  • 在修正了各种误差(自旋-轨道耦合效应、标量相对论效应、核价相关效应及基组截断)的基础上, 本文利用内收缩的多参考组态相互作用(icMRCI) +Q方法计算了AlH分子10个Λ-S态和26个Ω态的势能曲线. 利用包含自旋-轨道耦合效应的icMRCI/AV6Z*理论计算了 \rm X^1\Sigma _0^ + ^ + , \rm a^3\Pi _0^ + , \rm a^3\Pi _1 , \rm a^3\Pi _2 \rm A^1\Pi _1 态之间的跃迁偶极矩. 计算得到的光谱常数和跃迁数据与现有的实验值符合很好. 研究发现:1) A1Π1\textX^1\Sigma _0^ + ^ +(0, 0), (0, 1), (0, 2), (1, 0), (1, 1), (1, 2), (1, 3), (1, 4)和(1, 5)带Q(J'')支的跃迁比较强, 随着J''的增大, Δυ = 0带的爱因斯坦A系数和振动分支比值逐渐减小, 加权的吸收振子强度值逐渐增大; Δυ ≠ 0带的爱因斯坦A系数振动分支比和加权的吸收振子强度值逐渐增大; 2) A1Π1υ' = 0和1能级的辐射寿命随着J'的增大而缓慢增大; 3) AlH分子的A1Π1 (υ' = 0和1, J' = 1, +) → \textX^1\Sigma _0^ + ^ + (υ'' = 0—3, J'' = 1, –)跃迁满足双原子分子激光冷却的准则, 即对角化分布的振动分支比, A1Π1(υ' = 0和1, J' = 1, +)态极短的辐射寿命, \texta^3\Pi _0^ + , a3Π1和a3Π2中间电子态不会对激光冷却产生干扰. 因此, 基于A1Π1(υ'= 0和1, J' = 1, +) ↔ \rm X^1\Sigma _0^ + ^ + (υ''= 0—3, J'' = 1, –)循环跃迁, 本文提出了激光冷却AlH分子的可行性方案, 冷却时使用四束可见光波段的泵浦激光就可以散射2.541 × 104个光子, 这足以冷却到超冷温度, 并且主跃迁的多普勒温度和回弹温度为μK量级.

     

    On the basis of correcting various errors caused by spin-orbit coupling effects, scalar relativity effects, core-valence correlation effects and basis set truncation, the potential energy curves of 10 Λ-S states and 26 Ω states of AlH molecule are calculated by using icMRCI + Q method. The transition dipole moments of 6 pairs of transitions between the \rm X^1\Sigma _0^ + ^ + , \rm a^3\Pi _0^ + , \rm a^3\Pi _1 , \rm a^3\Pi _2 , and \rm A^1\Pi _1 states are calculated by using the icMRCI/AV6Z* theory with the consideration of spin-orbit coupling effects. The spectral and transition data obtained here for AlH molecule are in very good agreement with the available experimental measurements. The findings are below. 1) The transition intensities are relatively strong of the Q(J″) branches for the (0, 0), (0, 1), (0, 2), (1, 0), (1, 1), (1, 2), (1, 3), (1, 4) and (1, 5) bands of the A1Π1\rm X^1\Sigma _0^ + ^ + transition, with the increase of J″; the Einstein A coefficients and vibrational branching ratio gradually decrease, and the weighted absorption oscillator strength gradually increases of Δυ = 0 band, the Einstein A coefficient, vibrational branching ratio, and weighted absorption oscillator strength gradually increase for the Δυ ≠ 0 bands. 2) The radiation lifetimes of A1Π1(υ' = 0, 1) increases slowly as the J' increases. 3) The A1Π1(υ' = 0 and 1, J' = 1, +) →\rm X^1\Sigma _0^ + ^ + (υ'' = 0–3, J'′ = 1, –) transition of AlH molecule satisfies the criteria for laser cooling of diatomic molecules, that is, the vibrational branching ratio of the highly diagonal distribution, the extremely short radiation lifetimes of the A1Π1(υ' = 0 and 1, J' = 1, +) states, and the intermediate electronic states \rm a^3\Pi _0^ + , a3Π1, and a3Π2 do not interfere with laser cooling. Therefore, based on the cyclic transition A1Π1(υ' = 0 and 1, J' = 1, +) ↔ \rm X^1\Sigma _0^ + ^ + (υ'′ = 0–3, J'' = 1, –), we propose a feasible scheme for laser cooling of AlH molecule. When cooled, 2.541 × 104 photons can be scattered by four pump lasers used in the visible range, which are enough to cool AlH to the ultra-cold temperature, and the Doppler temperature and recoil temperature of the main transition are on the order of μK.

     

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