title: Influence of the Reactants Rotational Excitation on the H + D2(v = 0, j) Reactivity.
abstract: We have analyzed the influence of the rotational excitation on the H + D2(v = 0, j) reaction through quantum mechanical (QM) and quasiclassical trajectories (QCT) calculations at a wide range of total energies. The agreement between both types of calculations is excellent. We have found that the rotational excitation largely increases the reactivity at large values of the total energy. Such an increase cannot be attributed to a stereodynamical effect but to the existence of recrossing trajectories that become reactive as the target molecule gets rotationally excited. At low total energies, however, recrossing is not significant and the reactivity evolution is dominated by changes in the collision energy; the reactivity decreases with the collision energy as it shrinks the acceptance cone. When state-to-state results are considered, rotational excitation leads to cold product's rovibrational distributions, so that most of the energy is released as recoil energy.
authors: Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca , 37008 Salamanca, Spain.
authors: J
authors: J
authors: Aldegunde
authors: Departamento de Química Física I (Unidad Asociada CSIC), Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040 Madrid, Spain.
authors: P G
authors: PG
authors: Jambrina
authors: Departamento de Química Física, Facultad de Ciencias Químicas, Universidad de Salamanca , 37008 Salamanca, Spain.
authors: L
authors: L
authors: González-Sanchez
authors: Instituto de Estructura de la Materia (IEM-CSIC) , Serrano 123, 28006 Madrid, Spain.
authors: V J
authors: VJ
authors: Herrero
authors: Departamento de Química Física I (Unidad Asociada CSIC), Facultad de Ciencias Químicas, Universidad Complutense de Madrid , 28040 Madrid, Spain.
authors: F J
authors: FJ
authors: Aoiz