ExoMol line lists -- LIX. High-temperature line list for N\(_2\)O
New hot line lists for five isotopologues of N\(_2\)O are presented, for the parent \(^{14}\)N\(_2^{16}\)O and 4 singly substituted species \(^{14}\)N\(_2^{17}\)O, \(^{14}\)N\(_2^{18}\)O, \(^{14}\)N\(^{15}\)N\(^{16}\)O and \(^{15}\)N\(^{14}\)N\(^{16}\)O. The line lists have been computed with the va...
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Veröffentlicht in: | arXiv.org 2024-09 |
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Sprache: | eng |
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Zusammenfassung: | New hot line lists for five isotopologues of N\(_2\)O are presented, for the parent \(^{14}\)N\(_2^{16}\)O and 4 singly substituted species \(^{14}\)N\(_2^{17}\)O, \(^{14}\)N\(_2^{18}\)O, \(^{14}\)N\(^{15}\)N\(^{16}\)O and \(^{15}\)N\(^{14}\)N\(^{16}\)O. The line lists have been computed with the variational program TROVE using a new empirical potential energy surface (PES) and an accurate ab initio dipole moment surface of N\(_2\)O Ames-1. The PES was obtained by fitting to experimentally derived energies of N\(_2\)O compiled using the well established MARVEL procedure. Here we also introduce an `artificial symmetry group' \(C_{\rm ns}\)(AEM) for an efficient construction of rotation-vibrational basis set of a linear non-symmetric triatomic molecule of the XYZ type. The line lists cover the rotational excitations up to \(J=160\) and the wavenumber range up to 20000 cm\(^{-1}\). MARVEL energies are also used to improve predicted line positions resulting in excellent agreement with the available experimental spectra, as demonstrated. An extensive comparison with existing line lists for N\(_2\)O HITRAN, HITEMP, NOSL-296, NOSD-1000 and Ames-296K is provided. The line lists are freely accessible from www.exomol.com. |
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ISSN: | 2331-8422 |
DOI: | 10.48550/arxiv.2409.19447 |