Journal of Molecular Structure: THEOCHEM

Abstract

Trabalho completo: acesso restrito, p.57–62In this work, we report a theoretical study on electron collisions with NH radicals in the low and intermediate energy ranges. Calculated elastic differential, integral and momentum-transfer cross-sections as well as grand-total (elastic+inelastic) and total absorption cross-sections for electron–NH collisions are reported in the (1–500)-eV range. A complex optical potential composed by static, exchange, correlation–polarization plus absorption contributions, derived from a fully molecular wave function, is used to describe the interaction dynamics. The Schwinger variational iterative method combined with the distorted-wave approximation is applied to calculate scattering amplitudes. Present calculated results are compared with the existing data for electron–NH scattering in the literature. Also, comparison made between our calculated cross-sections for elastic scattering with the theoretical and experimental results for electron–NH3 collisions has revealed remarkable similarity even at incident energies as low as 1 eV