ExoMol line lists -- LIX. High-temperature line list for N$_2$O
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arXiv
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| Format: | Preprint |
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2024
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| _version_ | 1866929521739956224 |
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| author | Yurchenko, Sergei N. Mellor, Thomas M. Tennyson, Jonathan |
| author_facet | Yurchenko, Sergei N. Mellor, Thomas M. Tennyson, Jonathan |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2409_19447 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | ExoMol line lists -- LIX. High-temperature line list for N$_2$O Yurchenko, Sergei N. Mellor, Thomas M. Tennyson, Jonathan Earth and Planetary Astrophysics Solar and Stellar Astrophysics Chemical Physics 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. |
| title | ExoMol line lists -- LIX. High-temperature line list for N$_2$O |
| topic | Earth and Planetary Astrophysics Solar and Stellar Astrophysics Chemical Physics |
| url | https://arxiv.org/abs/2409.19447 |