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

P Čársky (1)

1 J. Heyrovský Institute of Physical Chemistry

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. ____________________________________________________________________________________

Mots clés: Physical Sciences

P Čársky. 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, 2010, 43 (17), pp.175203. ⟨10.1088/0953-4075/43/17/175203⟩. ⟨hal-00569828⟩