Abstract
Abstract The lowest s ⿿ s line shifts of the alkali atoms Li and Na attached to 4He nanodroplets have been estimated using ab initio quantum chemical methods with a physically viable cluster model of alkali atom (Li/Na) on the surface of helium atoms. First, detailed non-relativistic calculations are made using size extensive Configuration Interaction (CIS(D)) yielding the line shift of the 2s ⿿ 3s and 3s ⿿ 4s transitions of Li and Na in good agreement with available experimental results. Next, relativistic density functional calculations were performed yielding consistent results for the line shifts compared to the non-relativistic estimates and in good agreement with experimental results.
Published Version
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