Mixed quantum-classical reaction path dynamics of HCl Elimination from Chloroethane
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.
Journal of Physical Chemistry A
Bladow, L., Stopera, C., Thweatt, W., & Page, M. (2010). Mixed quantum-classical reaction path dynamics of HCl Elimination from Chloroethane. Journal of Physical Chemistry A. Retrieved from https://ir.una.edu/chem_facpub/10