Theoretical study on the excited states of ICl+ molecular ion including spin-orbit coupling

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.