Mixed Quantum-Classical Reaction Path Dynamics of HCl Elimination from Chloroethane
- 25 February 2010
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 114 (12), 4304-4312
- https://doi.org/10.1021/jp9072679
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.Keywords
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