Magnetic dipole and quadrupole transitions in the ν 2 + ν 3 vibrational band of carbon dioxide

• Published in: The Journal of chemical physics Vol. 158; no. 13; p. 134307
• Main Author: Chistikov, Daniil N
• Format: Journal Article
• Language: English
• Published: United States 07.04.2023
• ISSN: 1089-7690
• DOI: 10.1063/5.0144201

This paper aims at the theoretical study of the CO magnetic-dipole ν + ν rovibrational absorption band that was recently detected in the Martian atmosphere. Specific characteristics of the magnetic dipole operator are carefully examined. Our evaluation of the magnetic-dipole line intensities is based on the variational calculations and the use of molecular properties is determined through specially performed ab initio quantum chemical calculations. The comparison of our simulated magnetic-dipole spectrum with available laboratory taken data also requires the knowledge of line intensities in the quadrupole band, which partially overlaps with that magnetic-dipole. Quadrupole intensities, once reconsidered, are permitted to correct previously reported values of the integrated intensity as well as the intensity of selected branches. The sum of our calculated magnetic-dipole and quadrupole rovibrational lines is shown to be in good agreement with both sets of presently available data from FTIR and OFCEAS laboratory observations.