**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), 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