Ab initiointeratomic potentials and transport properties of alkali metal (M = Rb and Cs)–rare gas (Rg = He, Ne, Ar, Kr, and Xe) media

Abstract

The ground state M–Rg (M = Rb,Cs; Rg = He, Ne, Ar, Kr, Xe) interatomic potentials are ab initio calculated and used to estimate diffusion coefficients of M atoms in Rg media.

Spectroscopy of Rubidium atoms in solid matrices of rare gases: experimental results and theoretical analysis

“…3.72 Å) 3.99 • 10 −2 eV, that is very close to (12). Interpolation of recent numerical data for the potential energy [48] (see also [47]), yields a somehow lower value, 3.1 • 10 −2 eV, not far from our analytical estimate. We can thus say that, even using numerical data from different sources, we obtain essentially the same value of V Rb−Ar M .…”

“…Using the very recent data for the equilibrium distance and the dissociation energy in [47], R Rb−Ar eq = 5.541 Å, D Rb−Ar = 4.716 • 10 −3 eV, and the data for the curvature of the potential at the equilibrium distance communicated to us by the authors of that paper [48], κ Rb−Ar = 5.617…”

“…ii) Rb-Ne (ground state) We now consider the Rb-Ne case, whose spectral measurements have been reported at the end of section II. The relevant numerical values for equilibrium distance, dissociation energy and van der Waals constant can be found in [32,33,42,43,47,49]. In this case, some differences are found in the literature among the data obtained with different methods, in particular for the dissociation energy.…”

“…Solid Neon has a fcc crystal structure as solid Argon, with a reticular distance a N e = 4.43 Å. We first use the very recent data of the equilibrium distance and dissociation energy for the Rb-Ne dimer reported in [47], R Rb−N e eq = 6.188 Å and D Rb−N e = 7.28 • 10 −4 eV respectively, supplemented with the value of the potential curvature at the potential minimum [48], κ Rb−N e = 1.107 • 10 −3 eVÅ −2 . In this case we obtain…”

The collision cross-sections for proton–argon interaction based on ab initio potential

“…As is well known, the most reliable estimate of the bulk transport properties of colliding atomic systems in a wide energy range indispensably requires an accurate knowledge of the corresponding pair potentials U in a wide range of internuclear distances r (Medvedev et al 2018). In general, a multi-potential approach is also needed in order to account for the contribution of a large number of the molecular electronic states converging to both ground and excited atomic states.…”