Theoretical study of the reaction C( 3P)+SH(X 2Π). III. Two analytic models of the lowest potential energy surface

Abstract

We present two analytical models of potential energy surface (PES) describing three-atom exothermic reactions involving one or two intermediate wells. Each of these wells corresponds to a stable species of bent equilibrium geometry. The purpose of this construction is twofold: (i) the study of the dynamics of the specific three-atom exchange reaction C( 3P)+SH(X 2Π)→ CS(X 1Σ +)+H( 2S) and (ii) a more general approach concerning the role of different topological factors on the nascent distribution of energy of the motion of product nuclei. The latter goal can be achieved by means of the flexibility of the model which allows some change of topological factors almost independently. This property of flexibility inherent in the models is due to the way this kind of model is developed. The models are made up in parts, each describing a portion of the surface. Each part is coupled with the others by means of a 2×2 determinantal equation, the coupling taking place in a limited domain of spatial conformation.