Ground state and excitation dynamics in Ag doped helium clusters

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We present a quantum Monte Carlo study of the structure and energetics of silver doped helium clusters AgHeₙ for n up to 100. Our simulations show the first solvation shell of the Ag atom to be composed by roughly 20 He atoms, and to possess a structured angular distribution. Moreover, the electronic ²P₁/₂← ²S₁/₂ and ²P₃/₂← ²S₁/₂ electronic transitions of the embedded silver impurity have been studied as a function of the number ofhelium atoms. The computed spectra show a redshift for n≤ 15 and an increasing blueshift for larger clusters, a feature attributed to the effect of the second solvation shell of He atoms. For the largest cluster, the computed excitation spectrum is found in excellent agreement with the ones recorded in superfluid He clusters and bulk. No signature of the direct formation of proposed AgHe₂ exciplex is present in the computed spectra of AgHe₁₀₀.