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Royal Society of Chemistry, Physical Chemistry Chemical Physics
DOI: 10.1039/c8cp03480j
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Polarization propagator theory and the entanglement between MO excitations
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Abstract
The likely quantum entanglement among excitations of MOs is described by using the polarization propagator formalism. Its first application to NMR-J couplings gives new understanding about the way external perturbations are transmitted within molecular systems.