Some Features of Excited States Density Matrix Calculation and Their Pairing Relations in Conjugated Systems

Direct PPP-type calculations of self-consistent (SC) density matrices for excited states are described and the corresponding “thawn” molecular orbitals (MO) are discussed. Special atten­tion is addressed to particular solutions arising in conjugated systems of a certain symmetry, and to their chemic...

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Veröffentlicht in:	Zeitschrift für Naturforschung. A, A journal of physical sciences A journal of physical sciences, 1983-05, Vol.38 (5), p.595-600
Hauptverfasser:	Segre de Giambiagi, Myriam, Giambiagi, Mario
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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