August 1, 1993
Journal Article

Direct Dynamics Calculation of the Kinetic Isotope Effect for an Organic Hydrogen-Transfer Reaction, Including Corner-Cutting Tunneling in 21 Dimensions

Abstract

We have calculated the kinetic isotope effect of the reaction CF3+CD3H by a semiclassical method that gives insight into tunneling paths for hydrogen atom transfer.

Revised: June 14, 2019 | Published: August 1, 1993

Citation

Liu Y.P., D. Lu, A. Gonzalez-Lafont, D.G. Truhlar, and B.C. Garrett. 1993. Direct Dynamics Calculation of the Kinetic Isotope Effect for an Organic Hydrogen-Transfer Reaction, Including Corner-Cutting Tunneling in 21 Dimensions. Journal of the American Chemical Society 115, no. 117:7806-7817. BN-SA-3883. doi:10.1021/ja00070a029