Electronic correlations in organometallic complexes

Jacko, A. C. and Powell, B. J. (2011) Electronic correlations in organometallic complexes. Chemical Physics Letters, 508 1-3: 22-28. doi:10.1016/j.cplett.2011.03.090


Author Jacko, A. C.
Powell, B. J.
Title Electronic correlations in organometallic complexes
Journal name Chemical Physics Letters   Check publisher's open access policy
ISSN 0009-2614
1873-4448
Publication date 2011-05-18
Sub-type Article (original research)
DOI 10.1016/j.cplett.2011.03.090
Volume 508
Issue 1-3
Start page 22
End page 28
Total pages 7
Place of publication Amsterdam, Netherlands
Publisher Elsevier
Collection year 2012
Language eng
Formatted abstract
We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via exact diagonalisation and the configuration interaction singles (CIS) approximation. We demonstrate that increases in the singlet–triplet splitting reduce the radiative rate in such complexes, and that the model correctly predicts the experimental data. We find that for large parameter ranges the CIS approximation accurately reproduces the low energy excitations and hence the photophysical properties of the exact solution. This suggests that electronic correlations do not play an important role in these complexes. This explains why time-dependent density functional theory works surprisingly well in these complexes.
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: School of Mathematics and Physics
Official 2012 Collection
 
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Citation counts: TR Web of Science Citation Count  Cited 8 times in Thomson Reuters Web of Science Article | Citations
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Created: Mon, 05 Mar 2012, 23:57:53 EST by Dr Ben Powell on behalf of Physics