Analysis of a configuration interaction calculation for a charge transfer transition in MnO4

Autor:	Helge Johansen
Rok vydání:	1983
Předmět:	chemistry.chemical_classification Density matrix Diagonal Biophysics Electron Configuration interaction Condensed Matter Physics Molecular electronic transition chemistry Excited state Redistribution (chemistry) Physical and Theoretical Chemistry Atomic physics Molecular Biology Inorganic compound
Zdroj:	Molecular Physics. 49:1209-1216
ISSN:	1362-3028 0026-8976
DOI:	10.1080/00268978300101881
Popis:	An analysis of the electron density distribution in the excited 1 1 T 2 state of the permanganate ion is presented. Based upon a configuration inter-action calculation, it is shown how the charge transfer excitations lead to transfer of density from the ligands to the central atom by diagonal density matrix elements and how density is moved in the opposite direction by the off-diagonal terms, leaving the atomic charges relatively unchanged. There is, however, a large internal redistribution of the 3d electrons. Only a few of the configurations turn out to be very important.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::91bfc6e7bb1183905c63b9f484493577 https://doi.org/10.1080/00268978300101881 Zobrazit plný text záznamu