Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate
Literature Information
Álvaro Valdés, Geert-Jan Kroes
We report quantum dynamics calculations of the translation-rotation energy levels of one hydrogen molecule inside the small, medium and large cages of the structure H clathrate hydrate. The calculations are performed using the multiconfiguration time-dependent Hartree (MCTDH) method. Some low-lying states are computed for para-H2, ortho-H2, para-D2, ortho-D2 and HD, by block improved relaxation.
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