【摘 要】
：
High-level ab initio calculations of the A-S states for aluminum monoiodide (AlCl) molecule are performed by uti-lizing the explicitly correlated multireference
【机 构】
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Institute of Atomic and Molecular Physics,Jilin University,Changchun 130012,China
论文部分内容阅读
High-level ab initio calculations of the A-S states for aluminum monoiodide (AlCl) molecule are performed by uti-lizing the explicitly correlated multireference configuration interaction (MRCI-F12) method.The Davidson correction and scalar relativistic correction are investigated in the calculations.Based on the calculation by the MRCI-F12 method,the spin-orbit coupling (SOC) effect is investigated with the state-interacting technique.The adiabatic potential energy curves(PECs) of the 13 A-S states and 24 Ω states are calculated.The spectroscopic constants of bound states are determined,which are in accordance with the results of the available experimental and theoretical studies.Finally,the transition prop-erties of 0+(2)-X0+,1(1)-X0+,and 1(2)-X0+ transitions are predicted,including the transition dipole moments (TDMs),Franck-Condon factors (FCFs),and the spontaneous radiative lifetimes.
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