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Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, Superseded Departments, Biotechnology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry (closed 20110512).
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2004 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 102, no 13, 1391-1406 p.Article in journal (Refereed) Published
Abstract [en]

Singlet-triplet transition moments and phosphorescence lifetimes have been calculated for the three-atomic molecules HCN, O-3, H2O, H2S, GeF2, GeCl2 and GeBr2 by time-dependent density functional theory (DFT) utilizing quadratic response functions in order to qualify DFT which recently has become available for studies of this kind [TUNELL, I., RINKEVIVIUS, Z., VAHTRAS, O., SALEK, P., HELGAKER, T., and AGREN, H., 2003, J. chem. phys., 119, 11024]. Comparison with ab initio and experimental data indicates that DFT exhibit results of similar quality as explicitly correlated methods which indicates that it indeed is a viable approach for singlet-triplet transitions. O-3 provides an intriguing example in that a systematic investigation of the singlet-triplet transition moment of its Wulf band indicates a clear advantage of the DFT technique despite the multiconfigurational character of the electronic structure of this molecule. The electronic spin-spin coupling and the hyperfine nuclear coupling constants have also been calculated in order to further characterize the triplet state in the spectra of the investigated systems.

Place, publisher, year, edition, pages
2004. Vol. 102, no 13, 1391-1406 p.
Keyword [en]
fourier-transform spectrometry, pyrolysis jet spectroscopy, potential-energy surfaces, lying electronic states, ab-initio calculations, absorption-spectra, response theory, excited-states, germanium dichloride, rotational structure
National Category
Atom and Molecular Physics and Optics
URN: urn:nbn:se:kth:diva-23798DOI: 10.1080/00268970410001668435ISI: 000224388100002ScopusID: 2-s2.0-4944240219OAI: diva2:342497
QC 20100525 QC 20110926Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-27Bibliographically approved

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Minaev, BorisTunell, IngvarSalek, PawelLoboda, OleksandrVahtras, OlavÅgren, Hans
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BiotechnologyTheoretical Chemistry (closed 20110512)
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