Simulation of the reactive scattering of F+D2 on a model family of potential energy surfaces with various topographies: the correlation approach.
The connection between the salient features of the potential energy surface (PES) and the dynamical characteristics of the elementary collision process is studied using a correlation approach based on quasiclassical trajectory simulations. The method is demonstrated for the reaction F + D2 --> D + DF for which the scattering characteristics were calculated on a model family of PES's based on a London-Eyring-Polanyi-Sato-type five-parameter equation. The correlations between the reactive cross section and the vibrational and rotational quantum numbers and the scattering angle of the DF product, and the various parameters of the collinear and noncollinear PES's, such as the location and height of the minimal barrier and the Sato coefficients, are reported. Although usually correlations between two variables suffice, in some cases coefficients of correlation among three variables are required. The role of nonlinear parameter dependencies in computing the correlation coefficients is also considered. The correlation approach makes it possible to examine a large set of potential surfaces without intermediate human control and obtain quantitative information.
Rusin
Lev Yu
LY
Institute of Energy Problems of Chemical Physics, Russia Academy of Sciences, Leninskiĭ prospect 38, Building 2, Moscow 117334, Russia. rusin@chph.ras.ru
Sevryuk
Mikhail B
MB
Toennies
J Peter
JP