title: 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-H(2), ortho-H(2), para-D(2), ortho-D(2) and HD, by block improved relaxation.
authors.affiliation: Gorlaeus Laboratories, Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA, Leiden. alvaro.v@iff.csic.es
authors.forename: Álvaro
authors.initials: Á
authors.lastname: Valdés
authors.forename: Geert-Jan
authors.initials: GJ
authors.lastname: Kroes