Study of the structural photoinduced dynamics of a solid Kr matrix with an NO impurity

Abstract.

In the present work we studied the immediate medium response to the excitation to the $A(3s\sigma)$ Rydberg state of NO impurity embedded in a solid Kr matrix. The excitation, extended over a large range of the lattice was investigated by classical molecular dynamics simulations. This has been done using Lennard-Jones pair potentials from the literature for the ${\rm NO}(X^{2} \Pi){-}{\rm Kr}$ interactions and fitted in this work for the ${\rm NO}(A^{2}\Sigma^{+}){-}{\rm Kr}$ ones, since these last have not been reported in literature. Thus is obtained the first shell response to the excitation of the impurity (approximately the first 2 ps) as well as the response of the continuous shells up to the 10th one. This first response of the first shell is compared to that for similar systems (Ne and Ar matrixes doped with NO). Therefore some theoretical conclusions are drawn. The results indicate the inertial character of the response propagation throughout the surrounding medium and the high degree of nuclear coherence at short times.