期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 131, 期 8, 页码 2818-+出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja8087482
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资金
- Israel Science Foundation
- Alternative Energy Research Initiative
- Lise Meitner Center for Computational Chemistry
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 tetracyanoethytene acceptor, paving the way to systematic nonempirical quantitative studies of charge-transfer excitations in real systems.
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