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Ab Initio Calculation of the Spectroscopic Properties of the Low-lying Excited States of AlCl Molecule
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GUO Huijie , SANG Jiqun , JIANG Wen , LI Rui , REN Xiaohui , Al Ruibo
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Abstract
AlCl molecules play an important role in the fields of astrophysics,chemistry and laser cooling.It uses the high-precision multi-reference configuration interaction method (MRCI+Q)to study the low-lying excited states of AlCl molecules.Based on the obtained potential energy curves(PECs), the spectroscopic constants of the fitted electronic states are in good agreement with the experimental values.The dipole moments (DMs) of electronic states and the curves of spin-orbit (SO) matrix elements varying with the internuclear distance are calculated.At the same time,the transition properties of AlCl molecules were calculated ,including transition dipole moments(TDMs)Franck-Condon factors(FCFs)and radiation lifetime.The FCFs of the AlCl molecule 1'II-1'∑*are highly diagonal and have the potential to be used as a laser cooling light evele The calculated results have certain reference value for the subsequent experimental research on the electronic structure properties of AlCl molecules.
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Published: 25 April 2022
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