Effective atomic orbitals for fuzzy atoms

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 consi...

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Veröffentlicht in:The Journal of chemical physics 2011-03
Hauptverfasser: Mayer, István, Salvador Sedano, Pedro
Format: Artikel
Sprache:eng
Schlagworte:
Atoms
Funcions d'ona
Molecular orbitals
Orbitals moleculars
Quantum chemistry
Química quàntica
Wave functions
Àtoms
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Zusammenfassung: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
ISSN:0021-9606
1089-7690