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• W4284969831 endingPage "108315" @default.
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• W4284969831 abstract "• The electronic structures of SnBr are calculated with MRCI+Q method. • The spin-orbit coupling effect is considered. • The predissociation mechanism of 1 4 Σ - is discussed. • The avoided crossing phenomenon of the same symmetry is analyzed. • The lifetimes of vibrational states of 1 2 Σ + are evaluated. The electronic structures and spectroscopic properties of SnBr molecule are calculated by high-level multireference configuration interaction (MRCI) method. The Davidson correction (+Q) and spin-orbit coupling (SOC) effect are investigated in the calculations. The potential energy curves (PECs) of 23 Ʌ-S states and 45 Ω states generated from those Ʌ-S states are obtained. Based on the calculated PECs, the spectroscopic constants of the bound states are evaluated, which are in good accordance with previous experimental data. At the avoided crossing point, the dipole moments (DMs) of Ʌ-S states exhibit abrupt change, which are attributed to the change of electronic configurations of those states. With the help of the calculated SO matrix elements, the interaction between 1 4 Σ - and nearby states is analyzed, and the possible predissociation pathway of low-lying vibrational levels of 1 4 Σ - is illuminated. In the end, transition dipole moments (TDMs) and the radiative lifetimes from the excited states to the ground state are determined. The calculated potential energy curves of the Λ-S states of SnBr using MRCI+Q method." @default.
• W4284969831 created "2022-07-10" @default.
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• W4284969831 date "2022-11-01" @default.
• W4284969831 modified "2023-09-23" @default.
• W4284969831 title "Spin-orbit calculations on SnBr: Potential energy curves, dipole moments and radiative lifetimes" @default.
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• W4284969831 doi "https://doi.org/10.1016/j.jqsrt.2022.108315" @default.
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