Outputs (2)

The vibrational signatures of polyaromatic hydrocarbons on an ice surface (2019)
Presentation / Conference Contribution
Clark, V. H., & Benoit, D. M. The vibrational signatures of polyaromatic hydrocarbons on an ice surface. Presented at Symposium S350: Laboratory Astrophysics: From Observations to Interpretation, Cambridge, UK

© International Astronomical Union 2020. We use quantum chemical techniques to model the vibrational spectra of small aromatic molecules on a proton-ordered hexagonal crystalline water ice (XIh) model. We achieve a good agreement with experimental da... Read More about The vibrational signatures of polyaromatic hydrocarbons on an ice surface.

H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates (2019)
Journal Article
Lauvergnat, D., Felker, P., Scribano, Y., Benoit, D. M., & Bačić, Z. (2019). H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates. The Journal of chemical physics, 150(15), Article 154303. https://doi.org/10.1063/1.5090573

We report the first fully coupled quantum six-dimensional (6D) bound-state calculations of the vibration-translation-rotation eigenstates of a flexible H2, HD, and D2 molecule confined inside the small cage of the structure II clathrate hydrate embed... Read More about H2, HD, and D2 in the small cage of structure II clathrate hydrate: vibrational frequency shifts from fully coupled quantum six-dimensional calculations of the vibration-translation-rotation eigenstates.