Describing ionization of small molecules with a Gaussian and B-Splines Mixed Basis (GABS)
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...
| Autores: | , , , , , |
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| Tipo de recurso: | artículo |
| Fecha de publicación: | 2015 |
| País: | España |
| Institución: | Universidad Autónoma de Madrid |
| Repositorio: | Biblos-e Archivo. Repositorio Institucional de la UAM |
| Idioma: | inglés |
| OAI Identifier: | oai:repositorio.uam.es:10486/672442 |
| Acceso en línea: | http://hdl.handle.net/10486/672442 https://dx.doi.org/10.1088/1742-6596/635/11/112110 |
| Access Level: | acceso abierto |
| Palabra clave: | Electronic structure Ionization Molecules Quantum chemistry Química |
| Sumario: | 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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