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Padeleimon Karafiloglou and Katerina Kyriakidou Unpaired electrons at the second-order reduced density matrix level: Covalent bonding, and coulomb and fermi correlations in closed shell systems International Journal of Quantum Chemistry 113

Article first published online: 6 FEB 2013 | DOI: 10.1002/qua.24399

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The unpaired population in an orbital is defined as the “simultaneous occurrence of an electron and an electron hole of opposite spins in the same spatial orbital,” which for simplicity is called “electropon.” The electropon population represents the fraction of the conventional one-electron population that is responsible for covalent bonding. Favorable/unfavorable bonding between two orbitals is characterized by the positive/negative (Coulomb) correlation of two electropons of opposite spins, or alternatively, by the negative/positive (Fermi) correlation of two parallel spins.

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