화학공학소재연구정보센터
Chemical Physics Letters, Vol.491, No.4-6, 132-135, 2010
Spin-flip time dependent density functional theory for singlet-triplet splittings in sigma,sigma-biradicals
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.