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A Hierarchical set of one electron functions in real space

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

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Autor: Martín-Pendás, Angel
Data: 5 juliol 2010
Resum: 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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Cita: 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
Accés al document: http://hdl.handle.net/10256.1/1681
Llenguatge: eng
Editor: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Col·lecció: IX Girona Seminar
Drets: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
URI Drets: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Matèria: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Títol: A Hierarchical set of one electron functions in real space
Tipus: info:eu-repo/semantics/lecture
Repositori: DUGiMedia

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