Full spectroscopic model and trihybrid experimental-perturbative-variational line list for ZrO

ABSTRACT Zirconium monoxide (ZrO) absorption lines define rare S-type stars and are currently being sought on exoplanets. Successful detection is dependent an accurate comprehensive line list, with existing data not ideal for many applications. Specifically, the Plez et al. list near-complete but has insufficient accuracy high-resolution cross-correlation, while Sorensen & Bernath have high only consider a small number of spectral bands. This article presents novel spectroscopic model, variational trihybrid main 90Zr16O isotopologue, as well isotopologue-extrapolated hybrid lists 91Zr16O, 92Zr16O, 93Zr16O, 94Zr16O, 96Zr16O isotopologues. These were constructed using Duo based icMRCI-SD/CASSCF ab initio electronic calculated molpro, experimental energies obtained from previous MARVEL compilation, perturbative Bernath. The new ExoMol-style ZorrO, comprises 227 118 (13 075 experimental) 47 662 773 transitions up to 30 000 cm −1 (333 nm) between 10 low-lying states (X 1Σ+, 3Δ, A 1Δ, b 3Π, B 1Π, C d 3Φ, e f F 1Δ). inclusion energy levels in ZorrO means ZrO will be much easier detect ground-based telescopes 12 500–17 500 cm−1 (571–800 region. that very completeness can accurately model molecular cross-sections even at temperatures. hopefully facilitate first atmosphere hot Jupiter exoplanet, or alternatively more conclusively exclude its presence.