Development of a Novel Index for Analysis of Electronically Excited States

Concerning the major factors in the context of excited states analyses, namely charge centroids of the orbitals involved in the excitations, the distance between orbital centroids, and overlap integrals, a new metric—the Ω index—is proposed to assign the character and optical properties of electroni...

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Veröffentlicht in:	Chemphyschem 2017-03, Vol.18 (5), p.480-487
Hauptverfasser:	Alipour, Mojtaba, Damiri, Samaneh
Format:	Artikel
Sprache:	eng
Schlagworte:	charge transfer excited states metrics Optical properties time-dependent density functional theory
Online-Zugang:	Volltext
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