Chinese Journal of Quantum Electronics, Volume. 40, Issue 6, 807(2023)

Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio

TIAN Yali1...2, ZHAO Yujie1,2, ZHOU Weiqi1,2, HE Xiaohu1,2, GONG Ting1,2, SUN Xiaocong1,2, GUO Guqing1,2, QIU Xuanbing1,2, and LI Chuanliang12,* |Show fewer author(s)
Author Affiliations
  • 1School of Applied Sciences, Taiyuan University of Science and Technology, Taiyuan 030024, China
  • 2Shanxi Province Engineering Research Center of Precision Measurement and Online Detection Equipment, Taiyuan 030024, China
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    The potential energy curves of eight states (X1Σ+, a3Π, A1Π, 13Σ+, b3Σ-, 23Π, 15Σ- and 15Π) corresponding to the two lowest dissociation limits B(2Pu)+X(2Sg) and B(4Pg)+X(2Sg) of BX (X = H, D) molecules are calculated based on the correlation consistent basis sets aug-cc-pV6Z using the high-precision multi-reference configuration interaction (MRCI) method. The radial Schr?dinger 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 A1Π-X1Σ+ 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.

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    Yali TIAN, Yujie ZHAO, Weiqi ZHOU, Xiaohu HE, Ting GONG, Xiaocong SUN, Guqing GUO, Xuanbing QIU, Chuanliang LI. Theoretical study of BX (X = H, D) molecular spectral properties based on ab initio[J]. Chinese Journal of Quantum Electronics, 2023, 40(6): 807

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    Paper Information

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    Received: Apr. 26, 2023

    Accepted: --

    Published Online: Dec. 22, 2023

    The Author Email: LI Chuanliang (clli@tyust.edu.cn)

    DOI:10.3969/j.issn.1007-5461.2023.06.001

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