Mixed quantum-classical reaction path dynamics of HCl Elimination from Chloroethane

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The dynamics of four-centered HCl elimination from chloroethane are studied using a mixed quantum-classical method based on a reaction path Hamiltonian. Both the structural details of the reaction and the partitioning of the exit-channel potential energy to the products are analyzed. The minimum energy path was calculated at the B3LYP/6-311++G(2d,2p) level of theory, which was followed by energy-partitioning dynamics computations. Selective vibrational excitation of the HCl product was observed, leading to a vibrational state distribution in good agreement with experiment. Differences between HCl elimination from C2H5Cl and HF elimination from C 2H5F, particularly in the ethylene fragment, were observed and are discussed. © 2010 American Chemical Society.

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Journal of Physical Chemistry A

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