Acta Physica Sinica, Volume. 69, Issue 15, 153101-1(2020)

Theoretical study on electronic structure and transition properties of excited states for SeH+ anion

Ya-Wen Hua1、*, Yi-Liang Liu1, and Ming-Jie Wan2
Author Affiliations
  • 1College of Electrical and Information Engineering, Southwest Minzu University, Chengdu 610225, China
  • 2Computational Physics Key Laboratory of Sichuan Province, Yibin University, Yibin 644007, China
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    Potential energy curves of dipole moments for 12 electronic states correlating with the Se+(4Su) + H(2Sg), Se+(2Du) + H(2Sg) and Se+(2Pu) + H(2Sg) dissociation channels of SeH+ anion are calculated by the ic-MRCI + Q method. The AV5Z-DK basis set for Se atom and H atom are chosen. Scalar relativistic effect, core-valence correction, and spin-orbit coupling effect are also taken into account. In MRCI calculations, Se(1s2s) orbitals are frozen, H(1s) and Se(4s4p) orbitals are selected as active space, and the remaining orbitals are used for the core-valence correlation. Spectroscopic parameters of 12 Λ–S states and 9 low-lying Ω states are obtained. All Λ–S states we selected are bound states. The X3Σ, a1Δ, b1Σ+, A3Π and c1Π states each possess a large well, but the others each have a shallow well. The a1Δ, b1Σ+, A3Π, c1Π and 15Σ states cross in 30000–40000 cm–1 regions. The X3Σ, a1Δ and b1Σ+ come from the 4π2 electronic configuration around the equilibrium region, and three states have similar values of Re. The splitting dissociation channels are obtained at a spin-orbital coupling level. The calculated energy differences among five dissociation channels are in excellent agreement with the experimental data, and the maximal error is smaller than 0.5%. Due to the avoided crossing between the low-lying Ω states, the a2, b0+, A12, A21, A30, A40+ and c1 states all have two wells. The splitting parameters ASO of the X3Σ state and the A3Π state are predicted at the same time, i. e. ASO(X21 – X10+) = 252.4 cm–1, ASO(A21 – A12) = 858.9 cm–1, ASO(A30 – A21) = 1213.5 cm–1 and ASO(A40+ – A30) = 199.5 cm–1. The transition dipole moments of the A3Π $ \leftrightarrow $ X3Σ and A21 $ \leftrightarrow $ X10+ transitions are obtained. The oscillator strengths, Franck-Condon factors, and radiative lifetimes of these two transitions are also predicted. The radiative lifetime of A3Π state and A21 state are 746.6 and 787.8 ns, respectively. It implies the ability of electron transition for these two transitions.

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    Ya-Wen Hua, Yi-Liang Liu, Ming-Jie Wan. Theoretical study on electronic structure and transition properties of excited states for SeH+ anion [J]. Acta Physica Sinica, 2020, 69(15): 153101-1

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    Paper Information

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    Received: Feb. 24, 2020

    Accepted: --

    Published Online: Dec. 30, 2020

    The Author Email:

    DOI:10.7498/aps.69.20200278

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