Quantitative wave function analysis for excited states of transition metal complexes

[Display omitted] •Automatic, quantitative analysis of excited states without orbital visualization.•Analysis of spin–orbit-mixed states.•Ab initio fragmentation based on statistical analysis of charge transfer numbers.•Application to Ir, Ru, and Re transition metal complexes. The character of an el...

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Bibliographic Details
Published in:	Coordination chemistry reviews Vol. 361; pp. 74 - 97
Main Authors:	Mai, Sebastian, Plasser, Felix, Dorn, Johann, Fumanal, Maria, Daniel, Chantal, González, Leticia
Format:	Journal Article
Language:	English
Published:	Elsevier B.V 15.04.2018 Elsevier
Subjects:	Chemical Sciences Coordination chemistry Excited states Luminescent iridium complexes or physical chemistry Rhenium carbonyl diimine complexes Ruthenium tris-diimine complexes Theoretical and Transition metal complexes Wave function analysis Wave function analysis Luminescent iridium complexes Rhenium carbonyl diimine complexes Excited states Transition metal complexes Ruthenium tris-diimine complexes
ISSN:	0010-8545, 1873-3840, 0010-8545
Online Access:	Get full text
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