基于 ab initio 的 BX (X = H, D) 分子光谱性质
理论研究

doi:10.3969/j.issn.1007-5461.2023.06.001

量子电子学报 ›› 2023, Vol. 40 ›› Issue (6): 807-815.doi: 10.3969/j.issn.1007-5461.2023.06.001

• 光谱 • 下一篇

基于 ab initio 的 BX (X = H, D) 分子光谱性质理论研究

田亚莉 1,2, 赵玉洁 1,2, 周玮琪 1,2, 和小虎 1,2, 宫廷 1,2, 孙小聪 1,2, 郭古青 1,2, 邱选兵 1,2, 李传亮 1,2*

( 1 太原科技大学应用科学学院, 山西太原 030024; 2 山西省精密测量与在线检测装备工程研究中心, 山西太原 030024 )

收稿日期:2023-04-26 修回日期:2023-05-15 出版日期:2023-11-28 发布日期:2023-11-28
通讯作者: _clli@tyust.edu.cn E-mail: E-mail: clli@tyust.edu.cn
作者简介:田亚莉 ( 1991 - ), 女, 山西孝义人, 博士, 讲师, 主要从事原子分子物理、激光光谱学、量子光学方面的研究。 E-mail: tianyali@tyust.edu.cn
基金资助:
国家自然科学基金 ( 52076145, U1810129, 11904252 ), 山西省留学人员科技活动项目 (20230031), 山西省省筹资金资助回国留学人员科研资助项目 (2023 -151)

TIAN Yali 1,2 , ZHAO Yujie 1,2 , ZHOU Weiqi 1,2 , HE Xiaohu 1,2 , GONG Ting 1,2 , SUN Xiaocong 1,2 , GUO Guqing 1,2 , QIU Xuanbing 1,2 , LI Chuanliang 1,2*

( 1 School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China; 2 Shanxi Province Engineering Research Center of Precision Measurement and Online Detection Equipment, Taiyuan 030024, China )

( 1 School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China; 2 Shanxi Province Engineering Research Center of Precision Measurement and Online Detection Equipment, Taiyuan 030024, China )

Received:2023-04-26 Revised:2023-05-15 Published:2023-11-28 Online:2023-11-28

摘要/Abstract

摘要： 基于相关一致aug-cc-pV6Z基组, 采用高精度多参考组态相互作用 (MRCI) 的方法, 计算了BX (X = H, D) 分子两个最低解离极限 B( 2 Pu)+X( 2 Sg) 和B( 4 Pg)+X( 2 Sg) 所对应的8个Λ-S态 (X1 Σ+ , a 3 Π, A1 Π, 13 Σ+ , b3 Σ- , 23 Π, 15 Σ和15 Π) 的势能曲线。求解径向薛定谔方程并利用LEVEL8.0程序拟合出分子的Λ-S束缚态光谱常数。计算了A1 Π-X1 Σ+ 的跃迁偶极矩、 Franck-Condon因子和振动能级辐射寿命。根据计算结果, 制定了电子跃迁系统的激光冷却方案, 为进一步研究BX (X = H, D) 分子光谱特性奠定了理论基础。

关键词: 光谱学, 辐射寿命, 多参考组态相互作用方法, 激光冷却

Abstract: The potential energy curves of eight states (X1 Σ+ , a 3 Π, A1 Π, 13 Σ+ , b3 Σ- , 23 Π, 15 Σ- and 15 Π) corresponding to the two lowest dissociation limits B( 2 Pu)+X( 2 Sg) and B( 4 Pg)+X( 2 Sg) of BX (X = H, D) molecules are calculated based on the correlation consistent basis sets aug-cc-pV6Z using the highprecision multi-reference configuration interaction (MRCI) method. The radial Schrödinger equation is solved and the spectral constants of molecular Λ -S bound states are fitted using LEVEL8.0 program. Furthermore, the transition dipole moments, Franck-Condon factor and vibrational level radiation lifetimes of A1 Π-X1 Σ+ are calculated. Finally, according to the calculation results, the laser cooling scheme of the electronic transition system is developed, which lays a theoretical foundation for further study of BX (X = H, D) molecular spectral characteristics.

Key words: spectroscopy, radiative lifetimes, multiconfiguration-reference configuration interaction method, laser cooling

中图分类号:

O561.3

田亚莉, 赵玉洁, 周玮琪, 和小虎, 宫廷, 孙小聪, 郭古青, 邱选兵, 李传亮, . 基于 ab initio 的 BX (X = H, D) 分子光谱性质理论研究[J]. 量子电子学报, 2023, 40(6): 807-815.

TIAN Yali , , ZHAO Yujie , , ZHOU Weiqi , , HE Xiaohu , , GONG Ting , , SUN Xiaocong , , GUO Guqing , , QIU Xuanbing , , LI Chuanliang , . TIAN Yali 1,2 , ZHAO Yujie 1,2 , ZHOU Weiqi 1,2 , HE Xiaohu 1,2 , GONG Ting 1,2 , SUN Xiaocong 1,2 , GUO Guqing 1,2 , QIU Xuanbing 1,2 , LI Chuanliang 1,2*[J]. Chinese Journal of Quantum Electronics, 2023, 40(6): 807-815.

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基于 ab initio 的 BX (X = H, D) 分子光谱性质理论研究

TIAN Yali 1,2 , ZHAO Yujie 1,2 , ZHOU Weiqi 1,2 , HE Xiaohu 1,2 , GONG Ting 1,2 , SUN Xiaocong 1,2 , GUO Guqing 1,2 , QIU Xuanbing 1,2 , LI Chuanliang 1,2*

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基于 ab initio 的 BX (X = H, D) 分子光谱性质 理论研究

TIAN Yali 1,2 , ZHAO Yujie 1,2 , ZHOU Weiqi 1,2 , HE Xiaohu 1,2 , GONG Ting 1,2 , SUN Xiaocong 1,2 , GUO Guqing 1,2 , QIU Xuanbing 1,2 , LI Chuanliang 1,2*

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基于 ab initio 的 BX (X = H, D) 分子光谱性质理论研究