Cross-section of a 3D Representation of the Exchange-Correlation (XC) Energy Density for a Benzene Molecule (IMAGE)

Helmholtz-Zentrum Dresden-Rossendorf

Cross-section of a 3D Representation of the Exchange-Correlation (XC) Energy Density for a Benzene Molecule

Caption

The exchange-correlation (XC) energy density for a benzene molecule was calculated using the Skala model. It contributes to the system’s total energy density. The inner ring shows the molecule’s six carbon atoms, while the smaller outer ring shows the six hydrogen atoms. The highest values of the XC energy density are found in a ring-shaped pattern around the individual atoms of the molecule, particularly around the carbon atoms.

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F. Pöschel/CASUS

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