Theoretical study of vibronic absorption spectra and Franck-Condon factors of copper and silver hydrides

Abstract

The electronic absorption spectra of CuH and AgH molecules are calculated using the analytical expression for the spectral density related to the thermal dipole time correlation function. In addition, the vibronic transition probabilities between the initial and final states are determined by calculating the transition dipole moments and the Franck-Condon factors using the LEVEL program. The spectroscopic constants recently obtained from MRCI + SOC calculations are used to calculate the absorption spectral line shapes of CuH and AgH molecules and plotted in the time and frequency domains for the vibronic transitions from the ground state Ω = 0⁺(I) to the excited states Ω = 0⁺(II), 0⁺(III), 1(I), 1(II), 1(III), and 1(IV) for CuH and to the excited states Ω = 0⁺(II), 0⁺(III), 0⁺(IV), 1(II), 1(III), 1(IV), 1(V), and 1(VI) for AgH.