Dispersion Interactions in Exciton-Localized States. Theory and Applications to π–π* and n−π* Excited States
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DOI: 10.1021/acs.jctc.2c00221
Abstract: We address the problem of intermolecular interaction energy calculations in molecular complexes with localized excitons. Our focus is on the correct representation of the dispersion energy. We derive an extended Casimir-Polder formula for direct computation… read more here.
Keywords: dispersion; energy; dispersion interactions; localized states ... See more keywords