Estrutura eletrônica, espectroscopia e dinâmica quase-clássica de sistemas moleculares: um estudo teórico

Abstract

In this work, electronic structure calculations were performed to investigate species formed by [Li,N,O,S]. Through this study, it was possible to identify that the spin-orbit coupling has a fundamental role in the molecular spectra of the diatoms N2, NO and LiO. In particular, we use the results obtained for the NO radical in order to examine the spin trapping technique. This technique aims to detect short-lived free radicals in biological systems. A potential energy surface for the LiS2 species is discussed based on the results for the LiS diatomic. For the N2, our predictions indicate a new band system never before observed. Furthermore, considering the methodology of quasi-classical trajectories, the formation of the Van der Waals minimum ArSO2 generated from collisions between the argon atom and sulfur dioxide was analyzed.