Dynamical study of the collinear C( 3P) + HF( 1Σ +)→CF( 2Π) + H( 2S) reaction

Abstract

Ab initio potential energy surfaces for the reaction C( 3P) + HF( 1Σ +) → CF( 2Π) + H( 2S) have been calculated in the collinear and angular (150°) configurations. A standard split-valence basis set (6-31G) has been used for UHF calculations. The correlation energy has been taken in account by means of the Møller-Plesset perturbation theory. In this way, a grid of 250 points has been calculated for each surface, then using a bicubic spline procedure to allow the dynamical study. A wide set of collinear quasi-classical trajectories has been calculated on each surface, within an energy range from 1.8 to 3.6 eV. In addition, accurate quantal results for the reactive probabilities on the same surfaces have been obtained by means of the standard R-matrix propagation procedure. A detailed comparison is made between the dynamical results for all the surfaces. The analysis involves the reaction probabilities as a function of the translational energy and the main features of vibrational and translational energy transfer along the reaction.