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Mixed quantum-classical reaction path dynamics of HCl elimination from chloroethane
Landon L Bladow1, Christopher J Stopera, W David Thweatt
1Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58108, USA. landon.bladow@ndsu.edu
Abstract:
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 C(2)H(5)Cl and HF elimination from C(2)H(5)F, particularly in the ethylene fragment, were observed and are discussed.
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