High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) ...High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) and spin–orbit coupling(SOC) effect are considered. The adiabatic potential energy curves(PECs) of a total of 13 Λ–S states and 24 ? states are computed. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. The interactions between the Λ–S states are analyzed with the aid of the spin–orbit matrix elements. Finally, the transition properties including transition dipole moment(TDM),Frank–Condon factors(FCF) and radiative lifetime are obtained based on the computed PEC. Our study sheds light on the electronic structure and spectroscopy of low-lying electronic states of the AlI molecule.展开更多
We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S s...We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S states are fitted;these agree with the results for the measurements.The values of the permanent dipole moment of the A-S states are calculated,and the charge transfer mechanism is discussed.Based on the calculated transition dipole moments and vibrational levels,the radiative lifetimes of bound states are determined.Finally,tunneling lifetimes,and v’=0-2 vibrational levels of 4^(2)∑^(+) and 3^(2)Π states with a potential barrier are investigated.展开更多
基金Project supported by the National Key Research and Development Program of China(Grant No.2017YFA0403300)the National Natural Science Foundation of China(Grant Nos.11874179,11574114,and 11874177)the Natural Science Foundation of Jilin Province,China(Grant Nos.20180101289JC)
文摘High-level ab initio calculations of aluminum monoiodide(AlI) molecule are performed by utilizing the multireference configuration interaction plus Davidson correction(MRCI+Q) method. The core-valence correlation(CV) and spin–orbit coupling(SOC) effect are considered. The adiabatic potential energy curves(PECs) of a total of 13 Λ–S states and 24 ? states are computed. The spectroscopic constants of bound states are determined, which are in accordance with the results of the available experimental and theoretical studies. The interactions between the Λ–S states are analyzed with the aid of the spin–orbit matrix elements. Finally, the transition properties including transition dipole moment(TDM),Frank–Condon factors(FCF) and radiative lifetime are obtained based on the computed PEC. Our study sheds light on the electronic structure and spectroscopy of low-lying electronic states of the AlI molecule.
基金the National Natural Science Foundation of China(Grant No.11604052)the Fundamental Research Funds in Heilongjiang Province Universities,China(Grant No.135109223)+3 种基金the Natural Science Research Project of the Education Department of Anhui Province,China(Grant No.KJ2020A0544)the Anhui Provincial Natural Science Foundation,China(Grant No.1908085ME150)the Excellent Youth Talent Project of the Education Department of Anhui Province,China(Grant No.gxyq ZD2019046)the key Program of Excellent Youth Talent Project of Fuyang Normal University,China(Grant No.rcxm201801)。
文摘We carry out a detailed study of the low-lying states of AlH and AlH^(+),using a multireference configuration interaction method.Based on the computed potential energy curves,the spectroscopic constants of bound A-S states are fitted;these agree with the results for the measurements.The values of the permanent dipole moment of the A-S states are calculated,and the charge transfer mechanism is discussed.Based on the calculated transition dipole moments and vibrational levels,the radiative lifetimes of bound states are determined.Finally,tunneling lifetimes,and v’=0-2 vibrational levels of 4^(2)∑^(+) and 3^(2)Π states with a potential barrier are investigated.
