A theoretical kinetic and classical dynamic investigation of CN+OH and CN+OD reactions on an interpolated potential energy surface

Document Type : Article

Authors

Department of Chemistry, Yasouj University, 7493475918 Yasouj, Iran

Abstract

In the current work, kinetic and dynamic parameters in reactive and non-reactive collisions between CN and OH radicals were investigated upon an interpolated potential energy surface using MP2/6-311G++(d,p) ab-initio method. The total and individual reaction probability and cross-section, for all reactions, were obtained and applied to calculate the rate constant and rate expression. In non-reactive trajectories, the effect of the impact parameter and relative translational energy of particles on the deflection angle was also investigated. To investigate the kinetic isotopic effect, the deuterium was used instead of hydrogen atom to illustrate the effect of mass of attacking radical and target molecule on physical observable such as reaction probability and cross-section

Keywords

References

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Scientia Iranica
Volume 29, Issue 6 - Serial Number 6
Transactions on Chemistry and Chemical Engineering (C)
November and December 2022
Pages 3151-3165

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