Počet záznamů: 1

Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term

  1. 1.
    0347177 - UFCH-W 2011 RIV GB eng J - Článek v odborném periodiku
    Čársky, Petr
    Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term.
    Journal of Physics B-Atomic Molecular and Optical Physics. Roč. 43, č. 17 (2010), s. 175203 ISSN 0953-4075
    Grant CEP: GA MŠk OC09079; GA MŠk(CZ) OC10046; GA ČR GA202/08/0631
    Výzkumný záměr: CEZ:AV0Z40400503
    Klíčová slova: ab initio calculations * electron scattering * polyatomic molecules
    Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
    Impakt faktor: 1.902, rok: 2010

    The UGU term was used as a model of the UGT term, and its evaluation by numerical quadrature was examined systematically with a training set of eight molecules. Minimum numbers of points have been determined for radial Gauss-Legendre and angular Lebedev quadratures that preserve the accuracy needed for practical applications. These quadratures are recommended for efficient calculation of electron scattering by polyatomic molecules.
    Trvalý link: http://hdl.handle.net/11104/0188010