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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

Author: Mayer, István
Salvador Sedano, Pedro
Date: 2009
Abstract: 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
Citation: 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)
Document access: http://hdl.handle.net/10256/3286
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3153482
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 2009, vol. 130, núm. 23
Rights: Tots els drets reservats
Subject: Àtoms
Orbitals moleculars
Funcions d’ona
Química quàntica
Atoms
Molecular orbitals
Quantum chemistry
Wave functions
Title: Effective atomic orbitals for fuzzy atoms
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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