Chinese Journal of Quantum Electronics, Volume. 37, Issue 1, 1(2020)

Investigation of spectroscopic properties of BeX+ (X=H,D,T)’s low-lying electronic states

Danhua LU*... Xiaohu HE, Yunzhong LAI, Zeyu WANG, Xuanbing QIU and Chuanliang LI |Show fewer author(s)
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    Potential energy curves of six electronic states (X1Σ+, a3Σ+, A1Σ+, b3Π, B1Π, c3Σ+) corresponding to the first dissociation limit Be+(2S)+X(2S) and the second dissociation limit Be+ (2P)+X(2S) of BeX+ (X=H,D,T) are calculated using the internally contracted multiconfiguration-reference configuration interaction approach based on the consistent cc-pVQZ basis set. Based on the calculated potential energy curves, one-dimensional radial Schrdinger equations are solved by using LEVEL program. Consequently, the ro-vibrational constants, Franck-Condon factors and radiative lifetimes of the corresponding electronic states are obtained. The spin-orbital coupling constants of b3Π and c3Σ+ states are respectively evaluated on the basis of the calculation of Breit-Pauli operator. The Boltzmann population distribution of A1Σ+ state of BeH+ are derived at vibrational temperatures of 2500, 5000, 7500, 10000 K. Moreover, the spectra of Δν=-2 and Δν=-3 bands in A1Σ+-X1Σ+ system at the rotational temperatures of 500, 1000, 1500, 2000 K are simulated respectively when the vibrational temperature is 10000 K.

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    LU Danhua, HE Xiaohu, LAI Yunzhong, WANG Zeyu, QIU Xuanbing, LI Chuanliang. Investigation of spectroscopic properties of BeX+ (X=H,D,T)’s low-lying electronic states[J]. Chinese Journal of Quantum Electronics, 2020, 37(1): 1

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    Paper Information

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    Received: Jul. 5, 2019

    Accepted: --

    Published Online: Apr. 3, 2020

    The Author Email: Danhua LU (529077726@qq.com)

    DOI:10.3969/j.issn.1007-5461.2020.01.001

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