A variational model for the hyperfine resolved spectrum of VO in its ground electronic state

Abstract

A variational model for the infra-red spectrum of VO is presented which aims to accurately predict the hyperfine structure within the VO $\mathrm{X}{}^4{\Sigma }^{-}$ electronic ground state. To give the correct electron spin splitting of the $\mathrm{X}{}^4{\Sigma }^{-}$ state, electron spin dipolar interaction within the ground state and the spin-orbit coupling between $\mathrm{X}{}^4{\Sigma }^{-}$ and two excited states, $\mathrm{A}{}^4\Pi$ and $1{}^2{\Sigma }^{+}$, are calculated ab initio alongside hyperfine interaction terms. Four hyperfine coupling terms are explicitly considered: Fermi-contact interaction, electron spin-nuclear spin dipolar interaction, nuclear spin-rotation interaction and nuclear electric quadrupole interaction. These terms are included as part of a full variational solution of the nuclear-motion Schrödinger equation performed using program DUO, which is used to generate both hyperfine-resolved energy levels and spectra. To improve the accuracy of the model, ab initio curves are subject to small shifts. The energy levels generated by this model show good agreement with the recently derived empirical term values. This and other comparisons validate both our model and the recently developed hyperfine modules in DUO.

References in corpus (9)

• The 2020 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
• ExoMol line lists XVIII. The high temperature spectrum of VO
• High-Resolution Spectroscopic Detection of TiO and Stratosphere in the Day-side of WASP-33b
• A Library of Self-Consistent Simulated Exoplanet Atmospheres
• MARVEL analysis of the measured high-resolution rovibronic spectra of ${}^{48}$Ti${}^{16}$O
• Investigating the physical properties of transiting hot Jupiters with the 1.5-m Kuiper Telescope
• Ab initio calculations to support accurate modelling of the rovibronic spectroscopy calculations of vanadium monoxide (VO)
• A quantitative assessment of the VO line list: Inaccuracies hamper high-resolution VO detections in exoplanet atmospheres
• A method for the variational calculation of hyperfine-resolved rovibronic spectra of diatomic molecules

Cited by in corpus (2)

• ExoMol line lists -- LIII: Empirical Rovibronic spectra of Yttrium Oxide (YO)
• An empirical spectroscopic model for eleven electronic states of VO