title: Mixed quantum-classical reaction path dynamics of HCl elimination from chloroethane.
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.
authors.affiliation: Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58108, USA. landon.bladow@ndsu.edu
authors.forename: Landon L
authors.initials: LL
authors.lastname: Bladow
authors.forename: Christopher J
authors.initials: CJ
authors.lastname: Stopera
authors.forename: W David
authors.initials: WD
authors.lastname: Thweatt
authors.forename: Michael
authors.initials: M
authors.lastname: Page