Title : A quasiclassical trajectory study of the reaction of chlorine atom with silane based on a novel particle swarm optimization algorithm
Abstract:
Quasi Classical Trajectory(QCT) method is a famous approach in the realm of molecular reaction dynamics. Generally, the integration of Hamiltonian equations in QCT employs the fourth-order Runge-Kutta method. Occasionally, symplectic algorithm is adopted in order to achieve better conservation of the total energy and the total angular momentum of a specific reaction system. In this work, a novel Particle Swarm Optimization(PSO) algorithm has been put forward in order to improve the availability of the integration of Hamiltonian equations. Based on this new scheme, calculations of the total reaction cross section, the microscopic rate constant, and the thermal rate constant have been performed for both the reaction of chlorine atom with silane. This work can not only help evaluate the PES adopted, but also examine the performance of the new PSO algorithm for QCT. We believe that the proposed PSO algorithm is an effective numerical integral scheme, which can help promote the development of molecular reaction dynamics.
