Rovibrational transition properties of the X1Σ+ and A1Π states of carbon monosulfide

Abstract

Carbon monosulfide was detected in outer space by rovibrational spectroscopy of the X 1Σ+ state and A 1Π – X 1Σ+ system. This work calculated the potential energy curves and dipole moment functions of the X 1Σ+ 0+ and A 1Π1 states, and computed the transition dipole moments between the two states employing the CASSCF method, followed by the valence icMRCI approach. Core-valence correlation and scalar relativistic corrections were included. The extrapolation of potential energies to the complete basis set limit was performed. The spin-orbit coupling effect was included. The Einstein A coefficients, band origins, and oscillator strengths were calculated for the rovibrational transitions when J ≤ 150. The rovibrational transitions of the X 1Σ+ 0+ and A 1Π1 states became very weak when Δυ ≥ 6. The Einstein A coefficients of vibronic emissions of the A 1Π1 – X 1Σ+ 0+ system were large, indicating that the emissions were able to be measured easily through spectroscopy. Several rovibrational transitions of the A 1Π1 – X 1Σ+ 0+ system were analysed in detail. The distribution of radiative lifetime varying as rotational quantum number was calculated. The results obtained in this work agree well with the available experimental values.