O método das trajectórias clássicas: colisões coplanares do tipo A+BC

Química Nova

Jorge M. C. Marques¹  Antonio Riganelli¹  António J. C. Varandas¹ 

[1] ,Universidade de Coimbra Departamento de Química Coimbra,Portugal

关键词: classical trajectories;    Monte Carlo sampling;    cross sections;   

DOI  :  10.1590/S0100-40422003000500024

来源: SciELO

【 摘 要 】

The general methodology of classical trajectories as applied to elementary chemical reactions of the A+BC type is presented. The goal is to elucidate students about the main theoretical features and potentialities in applying this versatile method to calculate the dynamical properties of reactive systems. Only the methodology for two-dimensional (2D) case is described, from which the general theory for 3D follows straightforwardly. The adopted point of view is, as much as possible, that of allowing a direct translation of the concepts into a working program. An application to the reaction O(¹D)+H2->O+OH with relevance in atmospheric chemistry is also presented. The FORTRAN codes used are available through the web page www.qqesc.qui.uc.pt.

【 授权许可】

CC BY-NC   
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