Fully quantal calculation of H2 translation-rotation states in the (p-H2)2@51264 clathrate hydrate inclusion compound

摘要: The quantal translation-rotation (TR) states of the (p-H2)2@51264 clathrate hydrate inclusion compound have been computed. ten-dimensional problem (in rigid-cage and rigid-H2 approximation) is solved by first approximating H2 moieties as spherically symmetric solving for their 6D translational eigenstates. These are then combined with free rotational in a product basis that used to diagonalize full TR hamiltonian. computed low-energy eigenstates components essentially identical 99.9% composed rotationally unexcited moieties. In other words, coupling minimal species. level structure found be substantially more congested than tightly packed (p-H2)4@51264 also shown understandable terms model (H2)2 semirigid diatomic species consisting two pseudo-atoms.