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Träfflista för sökning "WFRF:(Engström Maria) srt2:(1995-1999)"

Search: WFRF:(Engström Maria) > (1995-1999)

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1.
  • Engström, Maria, et al. (author)
  • Hartree-Fock linear response calculations of g-tensors of substituted benzene radicals
  • 1999
  • In: Chemical Physics. - : Elsevier. - 0301-0104 .- 1873-4421. ; 243:3, s. 263-271
  • Journal article (peer-reviewed)abstract
    • Linear response theory has been applied for calculations of g-tensors of organic radicals in order to test the range of validity of restricted Hartree-Fock reference states. The g-values were calculated for the benzene cation (C6H6+), the benzene anion (C6H6-), hydropyrazine (C4H5N2), the dihydropyrazine cation (C4H6N2+), the aniline radical (C6H5NH), the p-benzoquinone anion (C6H4O2-), phenoxyl (C6H5O), the nitrobenzene anion (C6H5NO2-), and the nitropyridine anion (C5H4N2O2-). Influence of variations of structural parameters on the g-tensor components were investigated. Calculated g-values were in excellent agreement with experiment for six out of nine radicals. Two radicals - the p-benzoquinone anion and aniline radical - showed minor discrepancies, while the g-tensor of the phenoxyl radical was incorrect. The problem with the phenoxyl radical was traced to a complex electronic structure and optical spectrum. Results consistent with experiment could in that case only be obtained with electron correlated calculations.
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2.
  • Engström, Maria, et al. (author)
  • Linear response calculations of electronic g-factors and spin-rotational coupling constants for diatomic molecules with a triplet ground state
  • 1998
  • In: Chemical Physics. - : Elsevier. - 0301-0104 .- 1873-4421. ; 237:1-2, s. 149-158
  • Journal article (peer-reviewed)abstract
    • Electronic g-factors for ESR spectra of a number of diatomic molecules with a ground X3Σ- state and their electronic spin-rotational coupling constants have been calculated by a linear response method. General expressions are used for the second order correction to the electronic g-factor which account for spin-orbit coupling induced admixtures from all excited triplet states to the ground state orbital magnetism. First order corrections - the spin-Zeeman kinetic energy contribution and the one-electron spin-Zeeman gauge contribution - to the g-factor are also accounted for. Calculated g-factors and spin-rotational coupling constants are in a good agreement with available experimental data. In particular, the positive, anomalous, sign of the spin-rotational coupling constant of the PF radical is reproduced.
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  • Result 1-3 of 3
Type of publication
journal article (3)
Type of content
peer-reviewed (3)
Author/Editor
Engström, Maria (2)
Ågren, Hans (2)
Vahtras, Olav (2)
Minaev, Boris (1)
Engström, Maria, 196 ... (1)
University
Linköping University (2)
Uppsala University (1)
Language
English (2)
Russian (1)
Research subject (UKÄ/SCB)
Humanities (1)

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