Dynamics and kinetics of the F + OH reaction on the ground triplet potential energy surface

Abstract

[EN]MRCI electronic energy calculations have been carried out for the ground triplet state of the OHF reactive system. 8069 ab initio points have been fitted with a two- and three-body polynomial expansion in modified Rydberg coordinates and a high quality global potential energy surface (PES) was thus generated. On the PES, quasiclassical trajectory calculations were run to simulate existing kinetic and dynamic experimental data for the title reaction. The calculated and measured trends with temperature of the thermal rate coefficient and rovibrational energy distribution of the HF molecule satisfactorily compare and discrepancies are explained.