Effects of trapping site on the spectroscopy of 1P1 excited group 12 metal atoms in rare gas matrices

Abstract

The role of spin-orbit coupling in the optical spectroscopy of atomic sodium isolated in solid xenon Low Temperature Physics 45, 715 (2019);

Dynamics of Electronically Excited Metal Atoms (Zn and Cd) in Rare Gas Matrices: Simulation of Multiple‐band Emission using Molecular Dynamics with Quantum Transitions

“…In the present work we have selected the lighter Group 12 metal atoms zinc and cadmium because, like their fellow‐group member mercury, they are small metal atoms where single vacancy (SV) site occupancy occurs and greatly dominates over multi‐vacancy sites. This simple site occupancy has been firmly established in recent molecular dynamics simulations [3] of the growth of SRG samples doped with the guest atoms Zn, Cd and Hg. In the three rare gases Ar, Kr and Xe simulated depositions indicated that the site occupied was exclusively SV for Zn and Hg, while it dominated (Ar and Kr ∼90 %) in Cd.…”

“…From previous experimental [22] and theoretical work [3] it is known that the pairs of bands present in the recorded emission spectra in the annealed matrix systems Zn/Ar, Zn/Kr and Cd/Kr are not related to a multiple site occupancy. In all of these cases the emission characteristics are well reproduced with the contributions arising only from metal atom occupancy in sv sites.…”

“…One of the most relevant findings is that in all cases, the double emission band is related to different modes. The Stokes Shift values were calculated as peak to peak energy differences [3] . The largest differences between experimental and calculated values of the Stokes Shift were observed for the M/Ne systems.…”

“…The potential energy surfaces describing the interaction of the electronically excited 1 P 1 metal atom with the matrix were generated applying the Diatomic in Molecules approximation in the way explained in the previous paper [3] . For the 1 S 0 state, the isotropic contribution of the interaction allows the ground state potential energy surface to be built as a simple summation of all pairwise interactions.…”

“…In a previous work [3] we provided details of the model and described the steps involved in the simulations, accordingly only a summary is given in the present paper. As the first step, the system was equilibrated in the electronic ground state for 150 ps at an effective temperature, T 0 .…”