6 papers
Quartz Clouds in the Dayside Atmosphere of the Quintessential Hot Jupiter HD 189733 b
Julie Inglis, Natasha E. Batalha, Nikole K. Lewis +16
Recent mid-infrared observations with JWST/MIRI have resulted in the first direct detections of absorption features from silicate clouds in the transmission spectra of two transiti…
On the Specialisation of Gaussian Basis Sets for Core-Dependent Properties
Robbie T. Ireland, Laura K. McKemmish
Despite the fact that most quantum chemistry basis sets are designed for accurately modelling valence chemistry, these general-purpose basis sets continue to be widely used to mode…
A hybrid approach to generating diatomic line lists for high resolution studies of exoplanets and other hot astronomical objects: Updates to ExoMol MgO, TiO and VO line lists
Laura K. McKemmish, Charles A. Bowesman, Kyriaki Kefala +4
The best molecular line lists for astrophysical applications today require both high accuracy of line positions for strong lines as well as high overall completeness. The former is…
Benchmarking Basis Sets for Density Functional Theory Thermochemistry Calculations: Why unpolarised basis sets and the polarised 6-311G family should be avoided
Samuel J. Pitman, Alicia K. Evans, Robbie T. Ireland +2
Basis sets are a crucial but often largely overlooked choice when setting up quantum chemistry calculations. The choice of basis set can be critical in determining the accuracy and…
The 2024 release of the ExoMol database: molecular line lists for exoplanet and other hot atmospheres
Jonathan Tennyson, Sergei N. Yurchenko, Jingxin Zhang +27
The ExoMol database (www.exomol.com) provides molecular data for spectroscopic studies of hot atmospheres. These data are widely used to model atmospheres of exoplanets, cool stars…
Full spectroscopic model and trihybrid experimental-perturbative-variational line list for NH
Armando N. Perri, Laura K. McKemmish
Imidogen (NH) is a reactive molecule whose presence in astrochemical environments is of interest due to its role in the formation of nitrogen-containing molecules and as a potentia…