Estudo computacional de reações químicas proibida por spin.

Abstract

In this paper the reaction mechanisms between O 3 + X (wherein X= H, Cl, OH, NO e NH 2 ) were investigated. The reactions are spin-forbidden, characterized by more than one potencial energy surface, occurring change betwen doublet and quartet spin states, consequently creating two paths for the formation of different products. Electronic structure methods were used in the determination of stationary points, intrinsic reaction coordinate, optimization, frequency, and in the calculation of spin density difference. The points of analysis were kinetic and thermodynamic control in the formation of products along the potential energy profiles, determining the formation of majority products.