Theoretical Reims-Tomsk Spectral data

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Line-by-line lists of Nitrogen trifluoride

The theoretical nitrogen trifluoride line list is calculated by the variational method from the ab initio based potential energy surface (PES) and dipole moment surfaces (DMS). To describe the high-resolution absorption spectra, an effective polyad model was developed for NF3 from our ab initio PES using the high-order contact transformation method, and the MOL_CT computational code (see e.g. Tyuterev V., Tashkun S., Rey M., Kochanov R., Nikitin A., Delahaye T., Accurate spectroscopic models for methane polyads derived from a potential energy surface using high-order contact transformations. J. Phys. Chem., 2013, 117, 13779−13805).

The purely theoretical parameters of the effective Hamiltonian were then refined by fitting to the experimental transitions. The parameters of the effective dipole moment were determined from fitting to our ab initio line intensities.

The experimentally corrected NF3 line list in the range 1750-1950 cm-1 ((cutoff 1E-24 cm-1/(molecule·cm-2), zip file, 1M)
Rodina A., Egorov O., Nikitin A., Rey M., Serdyukov V., Sinitsa L., Tashkun S, Line list for NF3 molecule in the 1750–1950 cm-1 region, Journal of Quantitative Spectroscopy & Radiative Transfer, 232, 10–19 (2019).

The global line list of NF3 in the range 0-2200 cm-1 (cutoff 1E-25 cm-1/(molecule cm-2), zip file, 58M):
Egorov O., Rodina A., Nikitin A., Rey M., Tashkun S., Tyuterev Vl. Global modeling of NF3 line positions and intensities, Journal of Quantitative Spectroscopy & Radiative Transfer, to be submitted.

The global line list of NF3 in the range 0-2200 cm-1 (cutoff 1E-26 cm-1/(molecule cm-2 zip file, 174.9M)).