Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory | Zendy

Tamar Stein | Zendy; Leeor Kronik | Zendy; Roi Baer | Zendy

Open Access

Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory

Author(s) -

Tamar Stein,

Leeor Kronik,

Roi Baer

Publication year - 2009

Publication title -

journal of the american chemical society

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 7.115

H-Index - 612

eISSN - 1520-5126

pISSN - 0002-7863

DOI - 10.1021/ja8087482

Subject(s) - tetracyanoethylene , chemistry , charge (physics) , density functional theory , range (aeronautics) , acceptor , transfer (computing) , series (stratigraphy) , computational chemistry , time dependent density functional theory , chemical physics , molecular physics , statistical physics , quantum mechanics , photochemistry , physics , paleontology , materials science , parallel computing , computer science , composite material , biology

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.

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