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Paper The following article is Open access

Describing ionization of small molecules with a Gaussian and B-Splines Mixed Basis (GABS)

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Published under licence by IOP Publishing Ltd
, , Citation Jesús González-Vázquez et al 2015 J. Phys.: Conf. Ser. 635 112110 DOI 10.1088/1742-6596/635/11/112110

1742-6596/635/11/112110

Synopsis

An interface between quantum chemistry electronic structure and scattering electronic theory was developed for representing the ionization of molecules. This description is achieved by creating a mix of Gaussian and B-spline functions (GABS) for the ejected electron and standard multiconfigurational methodology for the remaining bounded ones

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10.1088/1742-6596/635/11/112110