Theoretical study of nonadiabatic interactions, radiative lifetimes and predissociation lifetimes of excited states of BH

Abstract

Ab initio multireference configuration interaction calculations have been carried out on the lower-lying electronic states of BH and their nonadiabatic interactions. The ab initio data have been included in subsequent calculations involving solution of the complex eigenvalue Schrödinger equation to determine predissociation widths and lifetimes of vibrational-rotational levels of these states. Secondly, previously calculated ab initio data on the Rydberg states and their nonadiabatic interactions have been included in multi-state vibrational calculations on the 3p and 3d complexes in BH and BD. The results are in good agreement with the experimental analysis of the 3p and 3d spectra in BH and BD. Furthermore, interaction of the 3d states with the neighbouring 4s state is also found to be important.