Stopera Christopher J, Bladow Landon L, Thweatt W David, Page Michael
Department of Chemistry and Molecular Biology, North Dakota State University, Fargo, North Dakota 58105, USA.
J Phys Chem A. 2008 Nov 20;112(46):11931-41. doi: 10.1021/jp806071g. Epub 2008 Oct 25.
A mixed quantum-classical method for calculating product energy partitioning based on a reaction path Hamiltonian is presented and applied to HF elimination from fluoroethane. The goal is to describe the effect of the potential energy release on the product energies using a simple model of quantized transverse vibrational modes coupled to a classical reaction path via the path curvature. Calculations of the minimum energy path were done at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G** levels of theory, followed by energy-partitioning dynamics calculations. The results for the final HF vibrational state distribution were found to be in good qualitative agreement with both experimental studies and quasiclassical trajectory simulations.
