Translation-rotation energy levels of one H2 molecule inside the small, medium and large cages of the structure H clathrate hydrate

Abstract

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.