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Effective atomic orbitals for fuzzy atoms

The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance

© Journal of Chemical Physics, 2009, vol. 130, núm. 23

American Institute of Physics

Autor: Mayer, István
Salvador Sedano, Pedro
Data: 2009
Resum: The method of extracting effective atomic orbitals and effective minimal basis sets from molecular wave function characterizing the state of an atom in a molecule is developed in the framework of the "fuzzy" atoms. In all cases studied, there were as many effective orbitals that have considerable occupation numbers as orbitals in the classical minimal basis. That is considered to be of high conceptual importance
Format: application/pdf
Cita: Mayer, I., i Salvador, P. (2009). Effective atomic orbitals for fuzzy atoms. Journal of Chemical Physics, 130 (23), 234106. Recuperat 22 març 2011, a http://link.aip.org/link/doi/10.1063/1.3153482
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Accés al document: http://hdl.handle.net/10256/3286
Llenguatge: eng
Editor: American Institute of Physics
Col·lecció: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3153482
Articles publicats (D-Q)
És part de: © Journal of Chemical Physics, 2009, vol. 130, núm. 23
Drets: Tots els drets reservats
Matèria: Àtoms
Orbitals moleculars
Funcions d’ona
Química quàntica
Atoms
Molecular orbitals
Quantum chemistry
Wave functions
Títol: Effective atomic orbitals for fuzzy atoms
Tipus: info:eu-repo/semantics/article
Repositori: DUGiDocs

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