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Träfflista för sökning "WFRF:(Agren H) srt2:(2000-2004)"

Sökning: WFRF:(Agren H) > (2000-2004)

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  • Cronstrand, P., et al. (författare)
  • Ab initio calculations of three-photon absorption
  • 2003
  • Ingår i: Chemical Physics Letters. - 0009-2614 .- 1873-4448. ; 375:1-2, s. 233-239
  • Tidskriftsartikel (refereegranskat)abstract
    • We present large scale ab initio calculations of three-photon absorption of a series of dithienothiophene based charge transfer molecules using response theory within the random phase approximation. The structure-to-property relations obtained for the three-photon absorption cross-sections are discussed and compared with those for one- and two-photon absorption. © 2003 Published by Elsevier Science B.V.
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  • Cronstrand, Peter, et al. (författare)
  • Theoretical calculations of excited state absorption
  • 2000
  • Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 2:23, s. 5357-5363
  • Tidskriftsartikel (refereegranskat)abstract
    • Excitation energies and transition dipole moments between excited electronic states have been calculated using various theoretical methods to investigate the ability to describe excited state absorption. Quadratic response theory is used in combination with self-consistent field, multi-configurational self-consistent field, and coupled-cluster electronic structure methods. The results of these different methods are compared. The set of molecules considered includes lithium hydride, carbon monoxide, formaldehyde, formamide, and symtetrazine. For some of the molecules results are also compared with the method of applying linear response theory to an excited state wavefunction separately optimized by means of the multi-configurational self-consistent field method.
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  • Resultat 11-20 av 35

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