An assessment of a Simple Hardness Kernel Approximation for the Calculation of the Global Hardness in a series of Lewis acids and bases
A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to e...
| Autores: | , , , |
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| Tipo de documento: | artigo |
| Estado: | Versión aceptada para publicación |
| Data de publicação: | 2005 |
| País: | España |
| Recursos: | Varias* (Consorci de Biblioteques Universitáries de Catalunya, Centre de Serveis Científics i Acadèmics de Catalunya) |
| Repositório: | Recercat. Dipósit de la Recerca de Catalunya |
| OAI Identifier: | oai:recercat.cat:10256/17393 |
| Acesso em linha: | http://hdl.handle.net/10256/17393 |
| Access Level: | Acceso aberto |
| Palavra-chave: | Funcional de densitat, Teoria del Química quàntica Density functionals Quantum chemistry Electrons -- Distribució Electron distribution |
| Resumo: | A simplified model of the hardness kernel has been evaluated for the calculation of the global hardness in a series of Lewis acids and bases using the MP2 method. It is found that this simple model yields the appropriate ordering of the molecules according to their hardness values when compared to experimental available results |
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