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

Abstract

New line lists for four isotopologues of nickel monohydride, $^{58}$NiH, $^{60}$NiH, $^{62}$NiH, and $^{58}$NiD are presented covering the wavenumber range $<10000$ cm$^{-1}$ ($\lambda > 1$ $\mu$m), $J$ up to 37.5 for transitions within and between the three lowest-lying electronic states, ${X}\,^{2}\Delta$, ${W}\,^{2}\Pi$, and ${V}\,^{2}\Sigma^{+}$. 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, $\Lambda$-doubling correction curve for $^2\Pi$ 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.