Number of the records: 1  

Calculations of Polarizabilities and their gradients for electron energy-loss spectroscopy

  1. 1.
    0317404 - ÚFCH JH 2009 RIV CZ eng J - Journal Article
    Paidarová, Ivana - Čurík, Roman - Sauer, S. P. A.
    Calculations of Polarizabilities and their gradients for electron energy-loss spectroscopy.
    [Výpočty polarizovatelnosti a jejích geometrických derivací v teoretickém modelu spektroskopie ztrát energie elekronů (electron energy loss).]
    Collection of Czechoslovak Chemical Communications. Roč. 73, č. 11 (2008), s. 1509-1524. ISSN 0010-0765
    R&D Projects: GA AV ČR IAA100400501; GA AV ČR KJB400400803; GA ČR GA202/08/0631
    Institutional research plan: CEZ:AV0Z40400503
    Keywords : hydrocarbons * electron energy-loss spectra * geometric derivatives of the electric dipole polarizability tensor
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 0.784, year: 2008

    We illustrate for a set of small hydrocarbons, CH4, C2H4, C3H6 and C3H8, the important role of the electric dipole polarizability tensor and its geometric derivatives in theoretical models of electron energy-loss spectra (EELS). The coupled cluster linear response method together with Sadlej's polarized valence triple zeta basis set of atomic orbitals were used to calculate the polarizabilities and polarizability gradients. Incorporation of these ab initio data into the discrete momentum representation method (DMR) leads to perfect agreement between theory and collision experiments.

    Na sérii malých uhlovodíků CH4, C2H4 a C3H8 , jsme ukázali důležitou roli tenzoru elekrické dipólové polarizovatelnosti a jeho geometrických derivací v teoretickém modelu spektroskopie ztrát energie elekronů (electron energy loss). Molekulové vlastnosti byly počítány metodou lineární odezvy na úrovni sdružených svazků (coupled clusters) se Sadlejovou bází atomových orbitalů. Zahrnutí ab initio dat do DMR (discrete momentum representation) modelu vede k dokonalé shodě teorie a srážkových experimentů.
    Permanent Link: http://hdl.handle.net/11104/0167060

     
     
Number of the records: 1  

  This site uses cookies to make them easier to browse. Learn more about how we use cookies.