Ernst.2013

Andreas W. Hauser, Thomas Gruber, Michael Filatov, Wolfgang E. Ernst. Shifts in the ESR Spectra of Alkali–Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets. ChemPhysChem, 14(4):716-722, 2013.

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Abstract

{He–droplet–induced changes of the hyperfine structure constants of alkali–metal atoms are investigated by a combination of relativistically corrected ab initio methods with a simulation of the helium density distribution based on He density functional theory. Starting from an accurate description of the variation of the hyperfine structure constant in the M–He diatomic systems (M=Li, Na, K, Rb) as a function of the interatomic distance we simulate the shifts induced by droplets of up to 10 000 4He atoms. All theoretical predictions for the relative shifts in the isotropic hyperfine coupling constants of the alkali–metal atoms attached to helium droplets of different size are then tied to a single, experimentally derived parameter of Rb. Every drop counts: He–droplet–induced changes of the hyperfine structure constants of alkali–metal atoms are investigated by a combination of relativistically corrected ab initio methods. The picture shows contour plots of the helium density obtained for Rb–doped He droplets of different sizes.}

Keywords

[ Ab initio ] [ He-dft ] [ Nanodroplets ]

BibTex Reference

@article{Ernst.2013,
   Author = {Hauser, Andreas W. and Gruber, Thomas and Filatov, Michael and Ernst, Wolfgang E.},
   Title = {{Shifts in the ESR Spectra of Alkali–Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets}},
   Journal = {ChemPhysChem},
   Volume = {14},
   Number = {4},
   Pages = {716--722},
   Year = {2013}
}

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