Full Spectroscopic Model and Trihybrid Experimental-Perturbative-Variational Line List for ZrO

TL;DR

This paper develops a comprehensive, accurate, and extensive spectroscopic line list for zirconium monoxide (ZrO), combining experimental, perturbative, and variational data to improve detection capabilities in astrophysical observations.

Contribution

It introduces a novel trihybrid line list for ZrO that integrates experimental, perturbative, and variational data, enhancing accuracy and completeness for astrophysical applications.

Findings

Line list contains over 30,000 transitions up to 30,000 cm^-1.

Inclusion of experimental energies improves detection prospects in specific spectral regions.

High-temperature modeling accuracy enables better molecular absorption simulations.

Abstract

Zirconium monoxide (ZrO) absorption lines define rare S-type stars and are currently being sought on exoplanets. Successful detection is dependent on an accurate and comprehensive line list, with existing data not ideal for many applications. Specifically, the Plez \etal{} line list is near-complete but has insufficient accuracy for high-resolution cross-correlation, while the Sorensen \& Bernath data has high accuracy but only considers a small number of spectral bands. This article presents a novel spectroscopic model, variational line list and trihybrid line list for the main \ZrO{} isotopologue, as well as isotopologue-extrapolated hybrid line lists for the \isoa{}, \isob{}, \isoc{}, \isod{}~and \isoe{} isotopologues. These were constructed using \DUO{} based on icMRCI-SD/CASSCF~\abinitio{} electronic data calculated using \MOLPRO{}, experimental energies obtained from a previous \Marvel{} data compilation and perturbative energies from Sorensen \& Bernath. The new \ZrO{} \EXOMOL{}-style trihybrid line list, \LLname{}, comprises \noenergies{} energies (\noMaenergies{} experimental) and \notransitions{} transitions up to 30,000~\cm{} (333~nm) between ten low-lying electronic states (\ZrOX{}, \ZrOaa{}, \ZrOA{}, \ZrObb{}, \ZrOB{}, \ZrOC{}, \ZrOdd{}, \ZrOee{}, \ZrOff{} and \ZrOF{}). The inclusion of experimental energy levels in \LLname{} means ZrO will be much easier to detect using high-resolution ground-based telescopes in the 12,500 -- 17,500~\cm{} (571 -- 800~nm) spectral region. The inclusion of variational energy levels means that the ZorrO line list has very high completeness and can accurately model molecular absorption cross-sections even at high temperatures. The \LLname{} data will hopefully facilitate the first detection of ZrO in the atmosphere of a hot Jupiter exoplanet, or alternatively more conclusively exclude its presence.