Format

Send to

Choose Destination
J Am Chem Soc. 2009 Mar 4;131(8):2818-20. doi: 10.1021/ja8087482.

Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory.

Author information

1
Institute of Chemistry and Fritz Haber Center for Molecular Dynamics, Hebrew University of Jerusalem, Jerusalem 91904, Israel.

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.

PMID:
19239266
DOI:
10.1021/ja8087482

Supplemental Content

Full text links

Icon for American Chemical Society
Loading ...
Support Center