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Effective atomic orbitals for fuzzy atoms
Mayer, István; Salvador Sedano, Pedro
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
2011-03-23
Àtoms
Orbitals moleculars
Funcions d'ona
Química quàntica
Atoms
Molecular orbitals
Quantum chemistry
Wave functions
Tots els drets reservats
Article
American Institute of Physics
         

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