A theoretical study of the spectral shifts of Xe atom in Ar environment

• Combining statistical mechanics and quantum mechanics to successfully describe the spectral properties of Xe in liquid Ar.
• Calculations of the electronic transitions of the Xe (S1→P1, P3) atom in explicit Ar environment.
• A systematic study of the low-lying electronically excited states of rare-gas liquid.
• The spectral shifts are analyzed for different thermodynamic conditions, including supercritical.

Liquid configurations generated by Metropolis Monte Carlo simulations are used in time-dependent density functional theory calculations of the spectral line shifts of atomic impurities in rare-gas environment. Consistent results are obtained for the Xe 5p→6s5p→6s excitation in Ar environment in all thermodynamic conditions considered, with densities varying from 0.15 to 1.40 g/cm31.40 g/cm3, thus ranging from the low to the high-density situation, including supercritical condition. The results reproduce very well the dependence of the spectral shift with the density, giving also good quantitative results for the low, intermediate and high-density cases.

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