Electronic correlations in organometallic complexes

Details Electronic correlations in organometallic complexes Electronic correlations in organometallic complexes

2011-02-11

arxiv.org/abs/1102.2301v1

Chem. Phys. Lett. 508, 22-28 (2011)

Physics

Condensed Matter

Strongly Correlated Electrons

11 pages, 6 figures

Scientific paper

10.1016/j.cplett.2011.03.090

We investigate an effective model for organometallic complexes (with potential uses in optoelectronic devices) via both exact diagonalisation and the configuration interaction singles (CIS) approximation. This model captures a number of important features of organometallic complexes, notably the sensitivity of the radiative decay rate to small chemical changes. 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 \emph{not} play an important role in these complexes. This explains why time-dependent density functional theory works surprisingly well in these complexes.

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