Calculations of the F + HD reaction on three potential energy surfaces
Abstract
In this paper, the three-dimensional time-dependent quantum wave packet calculation has been employed to study the non-adiabatic reaction dynamics of F + HD on three, electronically non-adiabatic potential energy surfaces fitted by Alexander, Stark and Werner (J. Chem. Phys., 2000, 113, 11 084; named ASW). The integral cross-sections and branching ratio of the reaction as a function of collision energy are calculated. The integral cross-sections are compared with the experimental measurements and other theoretical results. For the reaction of F in its excited state with HD, the calculated function of integral cross sections as collision energy shows that a steplike feature near 0.9 kcal mol−1 probably arises from the collinear FHD geometry.
Please wait while we load your content...
