title: Nuclear-orbital/configuration-interaction study of coupled translation-rotation states in (H2)2@C70.
abstract: The quantal translation-rotation states of two endohedral H(2) moieties in C(70) are computed by means of a nuclear-orbital/configuration-interaction method. H(2) "nuclear orbitals" are calculated as the translation-rotation eigenfunctions of one H(2) molecule interacting with C(70) and the mean field of the second H(2) molecule. Configurations are constructed as symmetrized bilinear products of these orbitals. These configurations are employed as the basis in which the matrix of the translation-rotation Hamiltonian of the cluster is computed and diagonalized. We show that this scheme allows for an efficient means to calculate the Hamiltonian matrix elements. We show that the configuration basis states represent excellent first approximations to the eigenstates of the species. Finally, we present results pertaining to the (H(2))(2)@C(70) low-energy translation-rotation level structure that can be understood in terms of a small number of H(2) excitation types.
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