The spectrum of N2 from 4,500 to 15,700 cm−1 revisited with pgopher

• Published in: Journal of quantitative spectroscopy & radiative transfer Vol. 219; pp. 127 - 141
• Main Authors: Western, Colin M., Carter-Blatchford, Luke, Crozet, Patrick, Ross, Amanda J., Morville, Jérôme, Tokaryk, Dennis W.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01-11-2018; Elsevier
• Subjects: Chemical Physics; Physics
• ISSN: 0022-4073; 1879-1352
• DOI: 10.1016/j.jqsrt.2018.07.017

•Fourier-transform spectrum of N2 first positive system from 9000 to 15,700 cm−1 in ascii format.•Illustrations of use of this reference spectrum to calibrate laser-excitation or absorption spectra.•PGOPHER analysis of several B3Πg−A3Σu+, B′3Σu−−B3Πg, and  W3Δu−B3ΠgN2 bands with standard Hamiltonians, to simulate any part of the discharge spectrum between 4500 and 15,700 cm−1.•Ab initio calculations of potential energy curves, transition moments and spin-orbit coupling constants for the B3Πg, A3Σu+, B′3Σu− and W3Δu states of N2.
Using a reference molecular atlas to ensure self-consistency of wavelength calibration is widespread practice. Boesch & Reiners (Astronomy & Astrophysics 582 A43 (2015)) reported a line list from a discharge of molecular nitrogen from 4500 to 11,000 cm−1 for this purpose. With a hollow-cathode discharge source, we have extended the experimental spectrum up to 15,700 cm−1, to include the range of Ti:sapphire lasers, since the density of N2 lines is greater than atomic atlases in common use. Recognizing that experimental conditions can vary, we have also analysed the spectra (comprising several B3Πg−A3Σu+, B′3Σu−−B3Πg, and  W3Δu  −B3ΠgN2 bands) with standard Hamiltonians, so that any part of the discharge spectrum in the range 4,500–15,700 cm−1 can be simulated. Parameters are given to do this with the spectral simulation and analysis package pgopher. (C. Western, J. Quant. Spectrosc. Rad. Transf., 186, 221 (2016)). The analysis also included high-level ab initio calculations of potential energy curves, transition moments and spin-orbit coupling constants and these were used in preparing the model, extending the potential range of applicability. The results are available in a variety of formats to suit possible applications, including the experimental spectrum in ASCII, a detailed line list with positions and Einstein A coefficients, and a PGOPHER input file to synthesize the spectrum at selectable temperature and resolution.
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