Role of the Interaction Potential in the Relaxation Dynamics of Molecule NO Embedded in Ne Matrices

Abstract

The aim of this work is to study the relaxation process that takes places in a Ne matrix doped with NO, when the impurity is fotoexcited to its first Rydberg state. The dynamical and energetic properties of the system were analyzed using different potential energy surfaces to describe the interactions established between the matrix atoms and the NO molecule in its Rydberg state. From the energetic point of view were calculated the absorption and emission bands, as well as the Stokes shift between these bands. The temporal behavior of the averaged distance among the impurity and its twelve nearest neighbors was the dynamical property studied. Two Rydberg state potential energy surfaces show the properties of the NO-Ne complex in gas phase, while the rest of them were calculated in order to reproduce correctly energetic characteristics of the system. Molecular dynamics calculations using gas phase potentials lead to results that disagree with experimental ones. This fact realizes the importance of other energetic terms contribution to potential in order to describe the solid system.