Shi-yang Zhang, Feng Xie, Feng-dong Jia, Xiao-kang Li, Ru-quan Wang, Rui Li, Yong Wu, Zhi-ping Zhong. Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK[J]. Chinese Journal of Chemical Physics , 2019, 32(6): 667-673. doi: 10.1063/1674-0068/cjcp1904065
Citation: Shi-yang Zhang, Feng Xie, Feng-dong Jia, Xiao-kang Li, Ru-quan Wang, Rui Li, Yong Wu, Zhi-ping Zhong. Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK[J]. Chinese Journal of Chemical Physics , 2019, 32(6): 667-673. doi: 10.1063/1674-0068/cjcp1904065

Ab Initio Calculation on Spectroscopic Properties and Radiative Lifetimes of Low-Lying Excited States of NaK

doi: 10.1063/1674-0068/cjcp1904065
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  • We performed high-level ab initio calculations on electronic structure of NaK. The potential energy curves (PECs) of 10 Λ-S states correlated with the three lowest dissociation limits have been calculated. On the basis of the calculated PECs, the spectroscopic constants of the bound??-S states are obtained, which are in good agreement with experimental results. The maximum vibrational quantum numbers of the singlet ground state X1Σ+ and the triplet ground state a3Σ+ have been analyzed with the semiclassical scattering theory. Transition properties including transition dipole moments, Franck-Condon factors, and radiative lifetimes have been investigated. The research results indicate that such calculations can provide fairly reliable estimation of parameters for the ultracold alkali diatomic molecular experiment.

     

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