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Can I read Spin-flip Time Dependent Density Functional Theory for Singlet–triplet Splittings in σ,σ-Biradicals on EtoBox?
Spin-flip Time Dependent Density Functional Theory for Singlet–triplet Splittings in σ,σ-Biradicals by Zilvinas Rinkevicius; Hans Ågren is a Physics and Astronomy article available to read on EtoBox.
What is Spin-flip Time Dependent Density Functional Theory for Singlet–triplet Splittings in σ,σ-Biradicals about?
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 r,r-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.
Who reads Spin-flip Time Dependent Density Functional Theory for Singlet–triplet Splittings in σ,σ-Biradicals?
It is typically read by researchers, students, and practitioners in Physics and Astronomy.
- Author
- Zilvinas Rinkevicius; Hans Ågren
- Publisher
- Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)
- Published
- 2010
- Language
- EN
- Field
- Physics and Astronomy (Physical Sciences)