English

ExoMol line lists -- LIX. High-temperature line list for N$_2$O

Earth and Planetary Astrophysics 2024-10-01 v1 Solar and Stellar Astrophysics Chemical Physics

Abstract

New hot line lists for five isotopologues of N2_2O are presented, for the parent 14^{14}N216_2^{16}O and 4 singly substituted species 14^{14}N217_2^{17}O, 14^{14}N218_2^{18}O, 14^{14}N15^{15}N16^{16}O and 15^{15}N14^{14}N16^{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 N2_2O Ames-1. The PES was obtained by fitting to experimentally derived energies of N2_2O compiled using the well established MARVEL procedure. Here we also introduce an `artificial symmetry group' CnsC_{\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=160J=160 and the wavenumber range up to 20000 cm1^{-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 N2_2O HITRAN, HITEMP, NOSL-296, NOSD-1000 and Ames-296K is provided. The line lists are freely accessible from www.exomol.com.

Keywords

Cite

@article{arxiv.2409.19447,
  title  = {ExoMol line lists -- LIX. High-temperature line list for N$_2$O},
  author = {Sergei N. Yurchenko and Thomas M. Mellor and Jonathan Tennyson},
  journal= {arXiv preprint arXiv:2409.19447},
  year   = {2024}
}