2026-10-14T21:09:30Z https://www.scidb.cn/oai

10.57760/sciencedb.j00213.00140 2025-06-06T12:11:37Z

2025-06-06 Theoretical study on the excited states of ICl+ molecular ion including spin-orbit coupling doi:10.57760/sciencedb.j00213.00140 en A systematic study was conducted on the electronic structure of the lowest two dissociation limits of electronic states using high-precision configuration interaction methods. The dataset contains potential energy curves for 21 Λ - S states and 42 Ω states, dipole moments for 21 Λ - S states, spin orbit coupling matrix elements for 22Π, 12Δ, 22Δ, and 32Π states, as well as weights for the main electronic configurations of 22Π/32Π and 22Σ+/32Σ+ states at different nuclear spacings while avoiding crossing regions. Based on the calculated potential energy curve, the spectral constants of the bound state were obtained by solving the Schr ö dinger equation. Optical transition data between excited and ground states are provided, including transition dipole moment, Franck Condon factor, and radiation lifetime at low vibrational energy levels. This study can provide theoretical support for subsequent experimental research on the spectral properties of low excited electronic states of ICl+ molecular ions.  ICl+; MRCI+Q; excited states; Radiative lifetimes; Spin-orbit coupling; Spectroscopic constants 李瑞 窦荣龙 高婷 李奇楠 宋超群 PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.7498/aps.74.20250510 Science Data Bank