Ítem
| Martín-Pendás, Angel | |
| 5 juliol 2010 | |
| A hierarchical set of one-electron functions obtained from domain-averaged cummulant density matrices is presented. The first family in this set, constructed from the second order cummulant density (or exchange-correlation density) coincides with the domain natural orbitals obtained by diagonalizing Ponec’s Domain-Averaged Fermi hole [1]. Similarly, the second and third families define two-, and three-center bond functions, respectively. It is shown how each of these functions add up additively to the appropriate multi-center delocalization index [2]. Two- and three-center examples are shown for simple molecular systems | |
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| Martín-Pendás, A. (2010). A Hierarchical set of one electron functions in real space. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 3 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1681 | |
| http://hdl.handle.net/10256.1/1681 | |
| eng | |
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Universitat de Girona. Departament de Química Universitat de Girona. Institut de Química Computacional |
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| IX Girona Seminar | |
| Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa) | |
| http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca | |
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Química quàntica -- Congressos
Quantum chemistry -- Congresses |
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| A Hierarchical set of one electron functions in real space | |
| info:eu-repo/semantics/lecture | |
| DUGiMedia |
