Configuration Interaction of Electronic Structure and Spectroscopy of AlH and Its Cation * *Supported by the National Natural Science Foundation of China (Grant No. 11604052), the Fundamental Research Funds in Heilongjiang Province Universities, China (Grant No.135109223), the Natural Science Research Project of the Education Department of Anhui Province, China (Grant No. KJ2020A0544), the Anhui Provincial Natural Science Foundation, China (Grant

Abstract

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 Λ–S states are fitted; these agree with the results for the measurements. The values of the permanent dipole moment of the Λ–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 ν′ = 0–2 vibrational levels of 42 Σ + and 32 Π states with a potential barrier are investigated.