Describing ionization of small molecules with a Gaussian and B-Splines Mixed Basis (GABS)
Entity
UAM. Departamento de QuímicaPublisher
IOP Publishing Ltd.Date
2015-09-07Citation
10.1088/1742-6596/635/11/112110
Journal of Physics: Conference Series 635.11 (2015): 112110
ISSN
1742-6588 (Print); 1742-6596 (Online)DOI
10.1088/1742-6596/635/11/112110Editor's Version
http://dx.doi.org/10.1088/1742-6596/635/11/112110Subjects
Electronic structure; Ionization; Molecules; Quantum chemistry; QuímicaRights
© Published under licence by IOP Publishing Ltd.Abstract
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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Google Scholar:González Vázquez, Jesús
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Klinker, Markus
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Marante, Carlos
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Argenti, Luca
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Corral, Inés
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Martín García, Fernando
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