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تسجيل مستخدم جديدEstimation of the integral role of Intershell correlations in heavy atoms
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We demonstrate that in the frame of the random phase approximation with the exchange, which preserves the validity of the precise well known dipole sum rule, the partial contributions for given subshells strongly deviates from the number of electrons in these subshells. This demonstrates strong effects of intershell interaction in atoms.
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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 e
lectrons 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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