Wave packet dynamics of H2(v1=8-14)+H2(v2=0-2): the role of the potential energy surface on different reactive and dissociative processes.
A time-dependent wave packet method has been used to study different competing products of H(2)+H(2) collisions: four center reaction, collision induced dissociation, reactive dissociation, and three-body complex formation. A three-degree-of-freedom reduced dimensionality model has been used for five different geometries of the colliding complex (parallel H, crossed X, collinear L, and two T-shaped geometries T(I) and T(II)), with reactants in selected vibrational states with one diatom vibrationally "hot" and the other one vibrationally "cold." Product probabilities have been calculated using two potential energy surfaces [J. Chem. Phys. 101, 4004 (1994); J. Chem. Phys. 116, 666 (2002)] in order to compare their performance in the dynamics. The regions of the potential energy surfaces responsible of the threshold behavior of the probabilities have been identified. Overall, we have found that the most recent potential energy surface is less anisotropic, provides a smaller propensity for insertion-type processes, and gives lower energy thresholds.
Bartolomei
Massimiliano
M
Instituto de Matemáticas y Física Fundamental (CSIC), C/ Serrano 123, E-28006 Madrid, Spain.
Hernández
Marta I
MI
Campos-Martínez
José
J