Estudo Rovibracional de complexos Benzeno-gases nobres

Abstract

In the present work, a theoretical study was developed through calculations of adapted symmetry perturbation theory. we studied the electronic and vibrational properties of Benzene- Gn complexes (Gn=He, Ne, Ar, Kr). Energy calculations were performed, performing a sweep of bases and perturbation orders starting from three initial structures (out-of-plane, side-in-plane and vertex-in-plane), and varying the angles at which the noble gas is translated. Potential energy curves were constructed through the adapted symmetry perturbation theory and the values obtained were compared to the literature, selecting the best energy level and their respective bases for each case. Afterwards, the curves were adjusted using the Rydberg analytical function and the spectroscopic constants were obtained through two methodologies, Dunham and Discrete Variable Representation. From the calculated constants, the thermodynamic properties of the complexes were calculated.