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Sökning: WFRF:(Osted Anders)

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1.
  • Aidas, Kestutis, et al. (författare)
  • The Dalton quantum chemistry program system
  • 2014
  • Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : Wiley. - 1759-0876. ; 4:3, s. 269-284
  • Tidskriftsartikel (refereegranskat)abstract
    • Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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2.
  • Sloth Madsen, Marianne, et al. (författare)
  • Determination of rate constants for the uptake process involving SO2 and an aerosol particle. A quantum mechanics/molecular mechanics and quantum statistical investigation
  • 2008
  • Ingår i: Chemical Physics. - : Elsevier BV. - 0301-0104. ; 348:1-3, s. 21-30
  • Tidskriftsartikel (refereegranskat)abstract
    • We present a combined quantum mechanics/molecular mechanics and quantum statistical investigation of the interactions between a Molecule (SO2) and an aerosol particle including rate constants for the uptake process. A coupled cluster/molecular mechanics method including explicit polarization is used along with a quantum statistical method for calculating sticking coefficients. The importance of the polarization of the classical subsystem (the aerosol particle), the size of the classical subsystem and the size of one-electron basis sets are studied. The interaction energy is divided into van der Waals, electrostatic and polarization contributions. Relevant binding sites for the evaluation of the sticking coefficient are identified. These are classified into three groups according to the strength of the molecule-aerosol particle interaction energy. The identification of binding sites provides relevant information used in the quantum statistical method and thereby knowledge of the magnitude of the sticking coefficients for the different binding sites along with the total rates for the uptake processes between the aerosol particle and the SO2 molecule.
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