Calculating 14N16O2 spectral line parameters in an infrared range: A comparison of “global” and “local” effective operator methods

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2016-08, Vol.165, p.47-53
• Main Authors: Voitsekhovskaya, O.K., Egorov, O.V., Kashirskii, D.E.
• Format: Article
• Language: English
• Subjects: Absorption coefficient; Dipole moment function; High temperatures; Nitrogen dioxide; Vibrational-rotational spectra
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2016.04.004

Nitrogen dioxide, 14N16O2, line positions and intensities calculated by us based on a “local” effective operator method are compared to the recent results of the “global” calculation. The comparison was made for theoretical absorption coefficients in the spectral range of 600–3700cm−1 using the measured data taken from the Pacific Northwest National Laboratory. In order to conduct the calculations, empirical parameters of the effective rotational Hamiltonian of the twenty-one vibrational states were applied from the most recent experimental works. The second order parameters of the dipole moment function of 14N16O2 were determined for the first time. The “local” line list in this research consists of one hundred and four bands and includes the line intensities of the v1+v2+v3 band of 14N16O2 that have not yet been investigated in the literature. Among these bands, only eleven bands are included in HITRAN2012. The reasons behind the disagreements between the theoretical and measured absorption coefficients of 14N16O2 are discussed. [Display omitted] •We report the “local” line list of 14N16O2 that consists of one hundred and four bands.•The line intensities of the v1+v2+v3 band of 14N16O2 were calculated for the first time.•The dipole moment function parameters up to the second order of 14N16O2 were determined.•A validation of the NO2 absorption coefficient from PNNL was carried out.