Collinear Reaction Dynamics and Hydrodynamic Analysis of the Vibrationally Excited Cl + HCl → ClH + Cl, Cl + DCl → ClD + Cl and Cl + TCl → ClT + Cl Reactions on Two Leps Surfaces

Citation

Stroud, Carrie Kim (1994) Collinear Reaction Dynamics and Hydrodynamic Analysis of the Vibrationally Excited Cl + HCl → ClH + Cl, Cl + DCl → ClD + Cl and Cl + TCl → ClT + Cl Reactions on Two Leps Surfaces. Master's thesis, California Institute of Technology. doi:10.7907/aqts-fq51. https://resolver.caltech.edu/CaltechTHESIS:09062018-160235948

Abstract

Quantum dynamical calculations for the collinear Cl + HCl → ClH + Cl, Cl + DCl → ClD + Cl, and Cl + TCl → ClT + Cl reactions on low and high barrier potential energy surfaces are presented and discussed within the framework of the hyperspherical coordinate representation. Vibrational excitation of the reagent diatomic is found to decrease the reaction rate for the low barrier surface and increase the reaction rate for the high barrier surface. Quantum mechanical streamline calculations and tunneling fractions are used for analysis, and discussion of the results is made in terms of the topology of the potential surface, in which the skew angle and barrier height of the system play a leading role in explaining the dynamics of the reaction.

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