title: Wave-packet study of H2 formation on a graphite surface through the Langmuir-Hinshelwood mechanism.
abstract: We have studied the formation of the H2 molecule on a graphite surface, when both H atoms are initially physisorbed. The graphite surface is assumed to be planar. The interaction potential is modeled to reproduce the experimental properties of H physisorption on graphite. Extending our previous work [S. Morisset, F. Aguillon, M. Sizun, and V. Sidis, J. Chem. Phys. 121, 6493 (2004)], full-dimensionality quantum calculations are presented for collision energies ranging from 4 to 50 meV. It is shown that the reaction occurs with a large cross section and produces the H2 molecule with a considerable amount of vibrational energy. The mechanism is either direct or involves the formation of an intermediate complex.
authors.affiliation: Laboratoire des Collisions Atomiques et Moléculaires, Unité mixte de Recherche, Université Paris Sud/CNRS UMR8625, Federation de Recherche Lumière Matière FR2764, Bâtiment 351, Université Paris Sud, Orsay Cedex 91405, France.
authors.forename: S
authors.initials: S
authors.lastname: Morisset
authors.forename: F
authors.initials: F
authors.lastname: Aguillon
authors.forename: M
authors.initials: M
authors.lastname: Sizun
authors.forename: V
authors.initials: V
authors.lastname: Sidis