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Spin-flip time dependent density functional theory for singlet-triplet splittings in sigma,sigma-biradicals
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0003-2729-0290
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).ORCID iD: 0000-0002-1763-9383
2010 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 491, no 4-6, 132-135 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2010. Vol. 491, no 4-6, 132-135 p.
Keyword [en]
TRANSITION-METAL DIMERS, ARYNE BIRADICALS, EXCHANGE, DIRADICALS
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-28236DOI: 10.1016/j.cplett.2010.03.074ISI: 000277264500003Scopus ID: 2-s2.0-77953292578OAI: oai:DiVA.org:kth-28236DiVA: diva2:389414
Funder
Swedish e‐Science Research Center
Note
QC 20110119Available from: 2011-01-19 Created: 2011-01-12 Last updated: 2017-12-11Bibliographically approved

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Ågren, Hans

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