title: Fully quantal calculation of H2 translation-rotation states in (H2)4@5(12)6(4) clathrate sII inclusion compounds.
abstract: The quantal translation-rotation (TR) states of the (p-H2)4@5(12)6(4) and (o-D2)4@5(12)6(4) hydrate clathrate sII inclusion compounds have been computed by nuclear-orbital/configuration-interaction methods. The model of these compounds in a rigid, high-symmetry 5(12)6(4) cage is treated in detail. The low-energy TR level structures of both isotopomers within this model are found to consist of states that can be readily described in terms of a small number of single-H2 and double-H2 excitation modes. The use of the high-symmetry results to facilitate the calculation and interpretation of (p-H2)4 and (o-D2)4 TR states in low-symmetry physically realizable 5(12)6(4) cages is also reported.
authors: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA. felker@chem.ucla.edu
authors: Peter M
authors: PM
authors: Felker