ExoMol line lists–LIX. High-temperature line list for N2O

Abstract

New hot line lists for five isotopologues of N2O are presented, for the parent 14N216O and 4 singly substituted species 14N217O, 14N218O, 14N15N16O and 15N14N16O. 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 N2O Ames-1. The PES was obtained by fitting to experimentally derived energies of N2O compiled using the well established MARVEL procedure. Here we also introduce an ‘artificial symmetry group’ Cns(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 N2O HITRAN, HITEMP, NOSL-296, NOSD-1000 and Ames-296K is provided. The line lists are freely accessible from www.exomol.com.