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arXiv · 1906.06708

Intershell correlations in endohedral atoms

M. Ya. Amusia·L. V. Chernysheva
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Abstract

We have calculated partial contributions of different endohedral and atomic subshells to the total dipole sum rule in the frame of the random phase approximation with exchange (RPAE) and found that they are essentially different from the numbers of electrons in respective subshells. This difference manifests the strength of the intershell interaction. We present concrete results of calculations for endohedrals, composed of fullerene C60 and all noble gases He, Ne, Ar, Kr and Xe thus forming respectively He@C60, Ne@C60, Ar@C60, Kr@C60, and Xe@C60. For comparison we obtained similar results for isolated noble gas atoms. The deviation from number of electrons in outer subshells proved to be much bigger in endohedrals than in isolated atoms thus demonstrating considerably stronger intershell correlations there.

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M. Ya. Amusia, L. V. Chernysheva. 2019-06-16. Intershell correlations in endohedral atoms. https://arxiv.org/abs/1906.06708

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