期刊
CHEMICAL PHYSICS LETTERS
卷 491, 期 4-6, 页码 132-135出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2010.03.074
关键词
-
资金
- Swedish Infrastructure Committee (SNIC) [SNIC 023/07-18]
A spin-flip time dependent density functional theory approach with hybrid non-collinear exchange-correlation kernels has been applied to investigate the energy gap between the lowest singlet and triplet states of sigma,sigma-biradicals. The obtained results indicate that spin-flip time dependent density functional theory is capable to predict the correct ordering of singlet and triplet states among all investigated biradicals and that it gives estimates of singlet-triplet splittings in good agreement with high level correlated ab initio calculations. The theory provides a superior accuracy compared to the conventional broken-symmetry unrestricted density functional theory methods. (C) 2010 Elsevier B. V. All rights reserved.
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