Tables of radiative transition probabilities for the main diatomic molecular systems of OH, CH, CH+, CO and CO+ occurring in CO–H2 syngas-type plasma

Abstract

This paper focuses on the calculation of the radiative transition probabilities for the main diatomic molecules contributing to the discrete radiation of CO–H2 syngas plasma. We propose extensive tables of rovibrational transition probabilities for the main electronic systems of OH, CH, CH+, CO and CO+. The rotational dependence of the nuclear wave-functions was included in our calculations to take into account the coupling between the rotational and vibrational motions. References are also given to data for O2, C2 and H2 molecules already published in the literature. The calculations were performed using the Rydberg–Klein–Rees (RKR) inversion procedure for the reconstruction of the potential-energy curves and an improved Numerov-type method was used to obtain the rovibrational wave-functions by solving the radial Schrödinger equation. We rigorously selected the most up-to-date equilibrium spectroscopic constants for the RKR procedure and the most accurate electronic transition moment functions (ETMF) available in the literature. The results obtained with this procedure were systematically validated by comparison with available experimental observations.