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中国物理学会期刊

BH分子8个Λ-S态和23个Ω态光谱性质的理论研究

CSTR: 32037.14.aps.71.20220038

Theoretical study on spectroscopic properties of 8 Λ-S and 23 Ω states for BH molecule

CSTR: 32037.14.aps.71.20220038
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  • 本文利用内收缩多参考组态相互作用方法计算了BH分子8个低电子态(X1Σ+, a3Π, A1Π, b3Σ, 23Π, 13Σ+, 15Σ和15Π)和在自旋-轨道耦合效应下所产生的23个Ω态的势能曲线、以及\rmX^1\Sigma _0^ + ^ +, \rma^3\Pi _0^ + , \rma^3\Pi _1, \rma^3\Pi _2\rmA^1\Pi _1态之间6对跃迁的跃迁偶极矩. 为了获得精确的势能曲线, 计算中修正了单双电子激发、核价相关效应、相对论效应和基组截断带来的误差. 获得的BH分子的光谱和跃迁数据与现有的理论值和实验值符合得很好. 计算结果表明: BH分子的A1Π1(υ' = 0 – 2, J' = 1, +) → \textX^1\Sigma _0^ + ^ + (υ′′ = 0 – 2, J ′′ = 1, –)跃迁具有较大的爱因斯坦A系数和加权的吸收振子强度、高度对角化分布的振动分支比, A1Π1态具有较短的辐射寿命. 另外, \rma^3\Pi _0^ + 和a3Π1态对A1Π1(υ' = 0) ↔ \rm X^1\Sigma _0^ + ^ + (υ′′ = 0)循环跃迁的影响可以忽略. 因此, 基于A1Π1(υ'= 0—1, J ′ = 1, +) ↔ \rm X^1\Sigma _0^ + ^ + (υ′′ = 0—3, J′′ = 1, –)循环跃迁, 我们提出了用一束主冷却激光(λ00 = 432.45 nm)和两束再泵浦激光(λ10 = 479.67 nm和λ21 = 481.40 nm)冷却BH分子的方案, 并评价了冷却效果.

     

    In this work, the potential energy curves of eight low electronic states (X1Σ+, a3Π, A1Π, b3Σ-, 23Π, 13Σ+, 15Σ-, and 15Π) and twenty-three Ω states of BH molecule, and the transition dipole moments among the \textX^\text1\Sigma_\text0^ + ^ + , \texta^\text3\Pi_\text0^ + , a3Π1, a3Π2, and A1Π1 states are calculated by using the internally contracted multireference configuration interaction (icMRCI) method. In order to obtain the accurate potential energy curve, the errors caused by single and double electron excitation, core-valence correlation effects, relativistic effects and basis set truncation are corrected. The spectral and transition data of BH molecule are in good agreement with the available theoretical and experimental data. The calculation results show that the A1Π1(υ′ = 0-2, J′ = 1, +) → \textX^\text1\Sigma_\text0^ + ^ + (υ′′ = 0-2, J′′ = 1, –) transition has large Einstein A-coefficient, weighted absorption oscillator strength, and highly diagonal vibrational branching ratio Rυ′υ′′, and the excited state A1Π1(υ′ = 0, 1) have short spontaneous radiation lifetimes. Moreover, the effects of \texta^\text3\Pi_\text0^ + and a3Π1 states on A1Π1(υ′ = 0) ↔ \textX^\text1\Sigma_\text0^ + ^ + (υ′′ = 0) cycle transition can be ignored. Therefore, according to the A1Π1(υ′ = 0-1, J′ = 1, +) ↔ \textX^\text1\Sigma_\text0^ + ^ + (υ′′ = 0-3, J′′ = 1, –) cycle transition, we propose to apply one main cooling laser (λ00 = 432.45 nm) and two repumping lasers (λ10 = 479.67 nm and λ21 = 481.40 nm) to laser cooling BH molecules, and evaluation of the cooling effect.

     

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