Počet záznamů: 1
Towards efficient ab initio calculations of electron scattering by polyatomic molecules: I. Efficient numerical quadrature of the UGT term
- 1.0347177 - ÚFCH JH 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. E-ISSN 1361-6455
Grant CEP: GA MŠMT OC09079; GA MŠMT(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
Počet záznamů: 1