Intershell correlations in endohedral atoms

TL;DR

This paper investigates intershell electron correlations in endohedral atoms using RPAE, revealing significantly stronger intershell interactions compared to isolated atoms, especially in noble gas-fullerene systems.

Contribution

It provides the first detailed calculation of intershell correlations in endohedral atoms, highlighting their increased strength over isolated atoms.

Findings

Intershell contributions differ from electron counts, indicating strong correlations.

Endohedral atoms show larger deviations than isolated atoms.

Noble gas-fullerene systems exhibit notably enhanced intershell interactions.

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.