Reliable prediction of charge transfer excitations in molecular complexesusing time-dependent density functional theory

Tamar Stein, Leeor Kronik*, Roi Baer

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

714 Scopus citations

Abstract

(Figure Presented) 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.

Original languageAmerican English
Pages (from-to)2818-2820
Number of pages3
JournalJournal of the American Chemical Society
Volume131
Issue number8
DOIs
StatePublished - 4 Mar 2009

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