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Singlet-triplet transitions in three-atomic molecules studied by time-dependent MCSCF and density functional theory
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- Minaev, Boris (author)
- KTH,Bioteknologi
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- Tunell, Ingvar (author)
- KTH,Bioteknologi
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- Salek, Pawel (author)
- KTH,Bioteknologi
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- (creator_code:org_t)
- Informa UK Limited, 2004
- 2004
- English.
- In: Molecular Physics. - : Informa UK Limited. - 0026-8976 .- 1362-3028. ; 102:13, s. 1391-1406
- Journal article (peer-reviewed)
Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)
Keyword
- 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
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- ref (subject category)
- art (subject category)
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- Minaev, Boris
- Tunell, Ingvar
- Salek, Pawel
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- Vahtras, Olav
- Ågren, Hans
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- NATURAL SCIENCES
- NATURAL SCIENCES
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- Royal Institute of Technology
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