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• W3046203475 endingPage "110935" @default.
• W3046203475 startingPage "110935" @default.
• W3046203475 abstract "In this work, the (A2Σ+-X2Π) band system of LiS is theoretically studied employing novel and accurate functional forms. For such, ab initio electronic energies are firstly calculated using an internally contracted multireference configuration interaction with Davidson modification (MRCI + Q) associated with aug-cc-pV(5 + d) Z basis set. These energies are subsequently fitted to the extended Hartree-Fock approximate correlation energy (EHFACE) model. Based on the obtained functions, molecular properties as spectroscopic parameters, rovibrational levels, and classical turning points were derived. For the first time, accurate Franck-Condon factors (FCF), r-centroids, and Einstein coefficients for spontaneous emission are reported. Calculated radiative lifetimes for the excited state A2Σ+ are of the order of milliseconds. The recoil temperature (Trecoil) is also calculated, indicating an ultracold temperature for this molecule. Besides, the results shown in this study can be considered as reliable guidelines for experimental measurements." @default.
• W3046203475 created "2020-08-03" @default.
• W3046203475 creator A5052282994 @default.
• W3046203475 creator A5074644250 @default.
• W3046203475 date "2020-11-01" @default.
• W3046203475 modified "2023-09-24" @default.
• W3046203475 title "Infrared radiative transition probabilities for the LiS(A2 <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si73.svg><mml:mrow><mml:msup><mml:mrow><mml:mi mathvariant=normal>Σ</mml:mi></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msup></mml:mrow></mml:math>-X2 <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML altimg=si74.svg><mml:mrow><mml:mi mathvariant=normal>Π</mml:mi></mml:mrow></mml:math>) band system" @default.
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• W3046203475 doi "https://doi.org/10.1016/j.chemphys.2020.110935" @default.
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