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Träfflista för sökning "WFRF:(Rizzo A.) srt2:(2000-2004)"

Sökning: WFRF:(Rizzo A.) > (2000-2004)

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1.
  • Badelek, B, et al. (författare)
  • The photon collider at TESLA
  • 2004
  • Ingår i: International Journal of Modern Physics A. - 0217-751X. ; 19:30, s. 5097-5186
  • Forskningsöversikt (refereegranskat)abstract
    • High energy photon colliders (gammagamma,gammae) are based on e(-)e(-) linear colliders where high energy photons are produced using Compton scattering of laser light on high energy electrons just before the interaction point. This paper is a part of the Technical Design Report of the linear collider TESLA.(1) Physics program, possible parameters and some technical aspects of the photon collider at TESLA are discussed.
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2.
  • Coriani, S, et al. (författare)
  • On the electric field gradient induced birefringence and electric quadrupole moment of CO, N2O, and OCS.
  • 2003
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606. ; 118:16, s. 7329-7339
  • Tidskriftsartikel (refereegranskat)abstract
    • An ab initio coupled cluster investigation of the electric field gradient induced birefringence of three dipolar linear molecules—CO, N2O, and OCS—is presented. Special emphasis is given to the effect of triple excitations in the cluster operator on the so-called effective quadrupole center as well as to the accurate determination of the molecular electric quadrupole moment relative to this origin. Triple excitations are found to be essential in the case of CO, with reference in particular to the existing disagreement between two semiclassical theories for the interpretation of the experimentally observed birefringence. The present results favor the older theory due to Buckingham and Longuet-Higgins.©2003 American Institute of Physics.
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3.
  • Jonsson, D., et al. (författare)
  • The Cotton-Mouton effect of gaseous CO2, N2O, OCS, and CS2. A cubic response multiconfigurational self-consistent field study
  • 2001
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 114:19, s. 8372-8381
  • Tidskriftsartikel (refereegranskat)abstract
    • The hypermagnetizability and the hypermagnetizability anisotropy of CO2, N2O, OCS, and CS2 are computed at a wavelength of 632.8 nm using cubic response theory with multiconfigurational self-consistent field wave functions. The anisotropies of the electric dipole polarizability and of the magnetizability are also obtained. This allows us to study the temperature dependence of the Cotton-Mouton constant for all four molecules and thus to compare to the results of the experimental study by Kling and Huttner [Chem. Phys. Lett. 90, 207 (1984)]. We also assess the importance of pure and zero-point vibrational effects on the relevant molecular properties. In particular, we show that for CO2, OCS, and CS2, the pure vibrational effects to the hypermagnetizability anisotropy can be even more important than the electronic contribution.
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4.
  • Rizzo, A, et al. (författare)
  • A coupled cluster response study of the electric dipole polarizability, first and second hyperpolarizabilities of HCl
  • 2002
  • Ingår i: Physical Chemistry Chemical Physics. - : Royal Society of Chemistry (RSC). - 1463-9084 .- 1463-9076. ; 4:13, s. 2884-2890
  • Tidskriftsartikel (refereegranskat)abstract
    • The electric dipole polarizability and first and second hyperpolarizabilities of HCl are computed within coupled cluster response theory. A systematic basis set convergence study with Dunning's correlation consistent basis sets is first performed. Correlation effects are studied using the coupled cluster singles and doubles and CC3 models. The latter takes iteratively into account the effect of connected triple excitations. Emphasis is given to the accurate prediction of the frequency dependence and the appropriate inclusion of the effect of molecular vibrations. The results should provide the most accurate theoretical estimates to-date for the electric dipole (hyper)polarizabilities of HCl. The agreement with experiment is excellent.
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5.
  • Rizzo, A., et al. (författare)
  • Density-functional and electron correlated study of five linear birefringences - Kerr, Cotton-Mouton, Buckingham, Jones, and magnetoelectric - in gaseous benzene
  • 2004
  • Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 121:18, s. 8814-8830
  • Forskningsöversikt (refereegranskat)abstract
    • We present the results of an extended study of five birefringences-Kerr, Cotton-Mouton, Buckingham, Jones, and Magnetoelectric-on benzene in the gas phase. The relevant molecular quantities-first-order properties, linear, quadratic, and cubic response functions-are computed employing the density-functional theory (DFT) response theory, with a choice of functionals. In some cases, different functionals are employed for the wave-function computational step and for the subsequent analytical response calculation to determine the combination yielding at the same time the optimal energy and energy derivative results. Augmented correlation consistent basis sets of double and triple zeta quality are used. The DFT results are compared to those obtained at the Hartree-Fock level and in some cases within a coupled cluster singles and doubles electronic structure model. The study tries to assess the ability of the DFT response theory to describe a wide range of properties in a system of rather large size and high complexity. The relative strength of the five birefringences for plausible experimental conditions is determined and, when possible, comparison is made with the results of the measurements.
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6.
  • Rizzo, A., et al. (författare)
  • Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus : HX (X = F,Cl,Br,I,At) and Br 2
  • 2003
  • Ingår i: Journal of Molecular Structure. - 0166-1280. ; 633:2-3, s. 163-176
  • Tidskriftsartikel (refereegranskat)abstract
    • We investigate the relativistic effects on the electric field gradient (EFG) at the nucleus, the generalized Stemheimer shielding constants, and the EFG polarizabilities using analytic quadratic response theory at the four-component Dirac-Hartree-Fock level of theory. Particular attention is paid to the basis set requirements for calculations at the four-component level of theory of these higher-order properties involving operators that probe both the near-nucleus and the outer regions of the electron density. Our results show that relativistic effects become non-negligible for the hydrogen halides starting with hydrogen bromide and the heavier members of the group 17 halides. Interestingly, the relativistic effects are much more pronounced for the heavy-atom in hydrogen bromide, being about 10% for most of the generalized EFG polarizabilities, than in the homonuclear diatomic molecule Br2, where relativistic effects in general are much less than 10%.
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7.
  • Rizzo, A., et al. (författare)
  • Sternheimer shieldings and EFG polarizabilities : a density-functional theory study
  • 2003
  • Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 372:04-mar, s. 377-385
  • Tidskriftsartikel (refereegranskat)abstract
    • The electric field gradient (EFG) at the nucleus, the generalized Sternheimer shielding constants, and the EFG hyperpolarizabilities of a set of reference molecules are computed using analytic density-functional (up to quadratic) response theory. At the three-parameter Becke-Lee-Yang-Parr (B3LYP) level, density functional theory (DFT) underestimates correlation effects compared with other approaches such as coupled-cluster and multiconfigurational self-consistent field. For the prediction of EFG properties of hydrogen nuclei and electron-rich atoms such as halides, DFT/ B3LYP provides results even less reliable than Hartree-Fock theory.
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8.
  • Santos, Olga, et al. (författare)
  • Modified stainless steel surfaces targeted to reduce fouling - surface characterization
  • 2004
  • Ingår i: Journal of Food Engineering. - : Elsevier BV. - 0260-8774. ; 64:1, s. 63-79
  • Tidskriftsartikel (refereegranskat)abstract
    • The surface properties of several modified stainless steel samples were characterized according to their chemical composition, roughness, topography and wettability. The modifications tested were SiF3+ and MoS22+ ion implantation; diamond-like carbon (DLC) sputtering: DLC. DLC-Si-O and SiOx, plasma enhanced chemical vapor deposition (PECVD); autocatalytic Ni-P-PTFE and silica coating. X-ray photoelectron spectroscopy (XPS) and X-ray microanalysis were applied to determine the surface chemical composition. Atomic force microscopy (AFM) and stylus-type instruments were used for roughness determination, and the surface topography was imaged with AFM and scanning electron microscopy (SEM). The contact angle and surface tension were measured with the Wilhelmy plate method and the sessile drop method. For thick modified layers, only the elements of the coating were detected at the surface, whereas for thin layers the surface composition determined was that of the stainless steel substrate. The roughness of the 2R (cold rolled and annealed in a protective atmosphere) Surfaces was not altered by the modification techniques (except for the Ni-P-PTFE coating), while for the 2B (cold rolled. heat treated, pickled and skinpassed) surfaces an increase in roughness was observed. The silica coating produced surfaces with consistent roughness, independent of which steel substrate was used. DLC sputtering and Ni-P-PTFE coating produced surfaces with the highest roughness. All modified surfaces revealed a similar surface topography with the exception of the Ni-P-PTFE coating, for which the coating masked the underlying steel topography. In terms of wettability, the SiOx-plasmaCVD and NiP-PTFE coating, techniques produced the most hydrophilic and hydrophobic surfaces, respectively. (C) 2003 Elsevier Ltd. All rights reserved.
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  • Resultat 1-8 av 8

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