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- W1565223014 abstract "π-electron conjugation and aromaticity are commonly associated with delocalization and especially high mobility of the π electrons. We investigate if also the electron correlation (pair density) exhibits signatures of the special electronic structure of conjugated systems. To that end the shape and extent of the pair density and derived quantities (exchange-correlation hole, Coulomb hole, and conditional density) are investigated for the prototype systems ethylene, hexatriene, and benzene. The answer is that the effects of π electron conjugation are hardly discernible in the real space representations of the electron correlation. We find the xc hole to be as localized (confined to atomic or diatomic regions) in conjugated systems as in small molecules. This result is relevant for density functional theory (DFT). The potential of the electron exchange-correlation hole is the largest part of vxc, the exchange-correlation Kohn-Sham potential. So the extent of the hole directly affects the orbital energies of both occupied and unoccupied Kohn-Sham orbitals and therefore has direct relevance for the excitation spectrum as calculated with time-dependent DFT calculations. The potential of the localized xc hole is comparatively more attractive than the actual hole left behind by an electron excited from a delocalized molecular orbital of a conjugated system." @default.
- W1565223014 created "2016-06-24" @default.
- W1565223014 creator A5024741224 @default.
- W1565223014 creator A5029676676 @default.
- W1565223014 date "2015-05-28" @default.
- W1565223014 modified "2023-09-23" @default.
- W1565223014 title "Real-space representation of electron correlation in π-conjugated systems" @default.
- W1565223014 cites W1524660474 @default.
- W1565223014 cites W1530932584 @default.
- W1565223014 cites W1840376913 @default.
- W1565223014 cites W1967678923 @default.
- W1565223014 cites W1968239697 @default.
- W1565223014 cites W1971755381 @default.
- W1565223014 cites W1973383114 @default.
- W1565223014 cites W1975002236 @default.
- W1565223014 cites W1979993712 @default.
- W1565223014 cites W1981037321 @default.
- W1565223014 cites W1986751761 @default.
- W1565223014 cites W1986763367 @default.
- W1565223014 cites W1987516359 @default.
- W1565223014 cites W1991050432 @default.
- W1565223014 cites W1993870146 @default.
- W1565223014 cites W2000591323 @default.
- W1565223014 cites W2003850441 @default.
- W1565223014 cites W2005284090 @default.
- W1565223014 cites W2005385881 @default.
- W1565223014 cites W2008480956 @default.
- W1565223014 cites W2008979712 @default.
- W1565223014 cites W2010061662 @default.
- W1565223014 cites W2011996804 @default.
- W1565223014 cites W2013034835 @default.
- W1565223014 cites W2014068089 @default.
- W1565223014 cites W2014209007 @default.
- W1565223014 cites W2016555809 @default.
- W1565223014 cites W2017421656 @default.
- W1565223014 cites W2019738575 @default.
- W1565223014 cites W2019938967 @default.
- W1565223014 cites W2022626069 @default.
- W1565223014 cites W2022950330 @default.
- W1565223014 cites W2024559169 @default.
- W1565223014 cites W2024611671 @default.
- W1565223014 cites W2026836479 @default.
- W1565223014 cites W2032021084 @default.
- W1565223014 cites W2033212594 @default.
- W1565223014 cites W2034884503 @default.
- W1565223014 cites W2036330668 @default.
- W1565223014 cites W2037003298 @default.
- W1565223014 cites W2037139193 @default.
- W1565223014 cites W2039882631 @default.
- W1565223014 cites W2041102233 @default.
- W1565223014 cites W2042425218 @default.
- W1565223014 cites W2043352809 @default.
- W1565223014 cites W2043566512 @default.
- W1565223014 cites W2043909536 @default.
- W1565223014 cites W2045467689 @default.
- W1565223014 cites W2049635189 @default.
- W1565223014 cites W2055208155 @default.
- W1565223014 cites W2059544925 @default.
- W1565223014 cites W2060772547 @default.
- W1565223014 cites W2061342219 @default.
- W1565223014 cites W2068133816 @default.
- W1565223014 cites W2068386229 @default.
- W1565223014 cites W2068975370 @default.
- W1565223014 cites W2069006374 @default.
- W1565223014 cites W2070072244 @default.
- W1565223014 cites W2073420410 @default.
- W1565223014 cites W2074478756 @default.
- W1565223014 cites W2076198299 @default.
- W1565223014 cites W2077231271 @default.
- W1565223014 cites W2080396570 @default.
- W1565223014 cites W2082428685 @default.
- W1565223014 cites W2083705249 @default.
- W1565223014 cites W2088661681 @default.
- W1565223014 cites W2089879461 @default.
- W1565223014 cites W2090491384 @default.
- W1565223014 cites W2090765455 @default.
- W1565223014 cites W2091006979 @default.
- W1565223014 cites W2093914988 @default.
- W1565223014 cites W2098765871 @default.
- W1565223014 cites W2103050452 @default.
- W1565223014 cites W2110157772 @default.
- W1565223014 cites W2111067681 @default.
- W1565223014 cites W2118288095 @default.
- W1565223014 cites W2125364860 @default.
- W1565223014 cites W2128689493 @default.
- W1565223014 cites W2130100213 @default.
- W1565223014 cites W2134344701 @default.
- W1565223014 cites W2155849477 @default.
- W1565223014 cites W2164805481 @default.
- W1565223014 cites W2165986869 @default.
- W1565223014 cites W2312471787 @default.
- W1565223014 cites W4240320014 @default.
- W1565223014 cites W4252721808 @default.
- W1565223014 doi "https://doi.org/10.1063/1.4921725" @default.
- W1565223014 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26026451" @default.
- W1565223014 hasPublicationYear "2015" @default.
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