doi: 10.1021/ja8087482.
Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory
Affiliations
- PMID: 19239266
- DOI: 10.1021/ja8087482
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Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory
J Am Chem Soc.
.
Abstract
We show how charge transfer excitations at molecular complexes can be calculated quantitatively using time-dependent density functional theory. Predictive power is obtained from range-separated hybrid functionals using nonempirical tuning of the range-splitting parameter. Excellent performance of this approach is obtained for a series of complexes composed of various aromatic donors and the tetracyanoethylene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.