Estudos de dinâmica quântica da colisão do íon S+ com hidrogênio molecular

Abstract

The H2S+ reaction has played prominent role in many interesting areas of research, such as electric discharges, interstellar processes, planetary ionospheres and so on. This fact has created a great interest in the scienti c community to realize the details of the H+ 2 reactive collision process. In this study, we present the the atom-diatomic molecule collision, with the objective of developing the theoretical understanding of the quantum dynamics of a reactive process through the quantum calculations of the dynamical properties of the triatomic system S+ + H2 → H + HS+. Was used the theoretical model of the reactive scattering calculation through quantum dynamics, with the resolution of the time independent Schr odinger equation for the movements of the nuclei subjected to the potential energy given by the potential energy surface (SEP). To obtain the quantum dynamics of this work we have used the ABC computational program, which uses the coupled channels method in the Delves hyperesphere coordinate to extract the elements of the matrix S, from which we have calculated the dynamic properties of the reaction, such as the probability of reaction and the integral cross section.