Propriedades espectroscópicas Ab initio dos dímeros de van der waals Ne2 e Ar2 Ab initio spectroscopic properties of the Ne2 and Ar2 van der waals dimers

Abstract

Results of high level ab initio calculations of the intermolecular potentials and theoretical dispersion coefficients for the Ne2 and Ar2 dimers were utilized to build analytical potentials for these species. The obtained potentials were used in the calculation of the dimers rovibrationals levels, and their respective spectroscopic constants determined. A comparison of high level experimental data with our theoretical results shows a very good agreement for Ne2, and also a good agreement for the Ar2 dimer.

Keywords

• van der Waals complex
• rovibrational levels
• spectroscopy