SwePub
Sök i SwePub databas

  Extended search

Träfflista för sökning "WFRF:(Kauczor Joanna) srt2:(2013)"

Search: WFRF:(Kauczor Joanna) > (2013)

  • Result 1-3 of 3
Sort/group result
   
EnumerationReferenceCoverFind
1.
  • Fahleson, Tobias, et al. (author)
  • The magnetic circular dichroism spectrum of the C-60 fullerene
  • 2013
  • In: Molecular Physics. - : Taylor and Francis: STM, Behavioural Science and Public Health Titles. - 0026-8976 .- 1362-3028. ; 111:9-11, s. 1401-1404
  • Journal article (peer-reviewed)abstract
    • The magnetic circular dichroism spectrum of the C-60 fullerene has been determined with the use of Kohn-Sham density functional theory in conjunction with the CAM-B3LYP exchange-correlation functional. The experimental spectrum of Gasyna etal. [Chem. Phys. Lett. 183, 283 (1991)] covering the wavelength region above 200 nm is explained by the signal responses from the three lowest singlet states of T-1u symmetry.
  •  
2.
  • Kauczor, Joanna, et al. (author)
  • Communication : A reduced-space algorithm for the solution of the complex linear response equations used in coupled cluster damped response theory
  • 2013
  • In: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 139:21
  • Journal article (peer-reviewed)abstract
    • We present a reduced-space algorithm for solving the complex (damped) linear response equations required to compute the complex linear response function for the hierarchy of methods: coupled cluster singles, coupled cluster singles and iterative approximate doubles, and coupled cluster singles and doubles. The solver is the keystone element for the development of damped coupled cluster response methods for linear and nonlinear effects in resonant frequency regions. 
  •  
3.
  • Kauczor, Joanna, et al. (author)
  • Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes
  • 2013
  • In: Journal of Chemical Physics. - : American Institute of Physics (AIP). - 0021-9606 .- 1089-7690. ; 138:11
  • Journal article (peer-reviewed)abstract
    • We present frequency-dependent polarizabilities and C6 dipole-dipole dispersion coefficients for a wide range of fullerene molecules including C60, C70, C78, C80, C 82, and C84. The static and dynamic polarizabilities at imaginary frequencies are computed using time-dependent Hartree-Fock, B3LYP, and CAM-B3LYP ab initio methods by employing the complex linear polarization propagator and are subsequently utilized to determine the C6 coefficients using the Casimir-Polder relation. Overall, the C60 and C70 average static polarizabilities α(0) agree to better than 2 with linear-response coupled-cluster single double and experimental benchmark results, and the C6 coefficient of C60 agrees to better than 1 with the best accepted value. B3LYP provides the best agreement with benchmark results with deviations less than 0.1 in α(0) and C6. We find that the static polarizabilities and the C6 coefficients are non-additive, and scale, respectively, as N1.2 and N2.2 with the number of carbon atoms in the fullerene molecule. The exponent for C6 power-dependence on N is much smaller than the value predicted recently based on a classical-metallic spherical-shell approximation of the fullerenes. 
  •  
Skapa referenser, mejla, bekava och länka
  • Result 1-3 of 3
Type of publication
journal article (3)
Type of content
peer-reviewed (3)
Author/Editor
Kauczor, Joanna (3)
Norman, P. (2)
Christiansen, O. (1)
Norman, Patrick (1)
Coriani, Sonia (1)
Saidi, W. A. (1)
show more...
Coriani, S. (1)
Fahleson, Tobias (1)
show less...
University
Royal Institute of Technology (3)
Linköping University (3)
Language
English (3)
Research subject (UKÄ/SCB)
Natural sciences (3)
Year
2013 (3)Undo refine

Kungliga biblioteket hanterar dina personuppgifter i enlighet med EU:s dataskyddsförordning (2018), GDPR. Läs mer om hur det funkar här.
Så här hanterar KB dina uppgifter vid användning av denna tjänst.

 
pil uppåt Close

Copy and save the link in order to return to this view