ExoMol line lists – LXV. Mid-Infrared rovibronic spectroscopy of isotopologues of NiH - Theoretical chemistry
Article Dans Une Revue Monthly Notices of the Royal Astronomical Society Année : 2024

ExoMol line lists – LXV. Mid-Infrared rovibronic spectroscopy of isotopologues of NiH

Résumé

Abstract New line lists for four isotopologues of nickel monohydride, 58NiH, 60NiH, 62NiH, and 58NiD are presented covering the wavenumber range <10000 cm−1 (λ > 1 μm), J up to 37.5 for transitions within and between the three lowest-lying electronic states, X 2Δ, W 2Π, and V 2Σ+. The line lists are applicable for temperatures up to 5000 K. The line lists calculations are based on a recent empirical NiH spectroscopic model [Havalyova et al. J. Quant. Spectrosc. Radiat. Transf., 272, 107800, (2021)] which is adapted for the variational nuclear-motion code Duo. The model consists of potential energy curves, spin-orbit coupling curves, electronic angular momentum curves, spin-rotation coupling curves, Λ-doubling correction curve for 2Π states and Born-Oppenheimer breakdown (BOB) rotational correction curves. New ab initio dipole moment curves, scaled to match the experimental dipole moment of the ground state, are used to compute Einstein A coefficients. The BYOT line lists are included in the ExoMol database at www.exomol.com.
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hal-04833000 , version 1 (12-12-2024)

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Kirill Batrakov, Sergei N Yurchenko, Alec Owens, Jonathan Tennyson, Alexander O. Mitrushchenkov, et al.. ExoMol line lists – LXV. Mid-Infrared rovibronic spectroscopy of isotopologues of NiH. Monthly Notices of the Royal Astronomical Society, 2024, stae2710, pp.9. ⟨10.1093/mnras/stae2710⟩. ⟨hal-04833000⟩
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