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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

American Institute of Physics

Author: Mayer, István
Salvador Sedano, Pedro
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
Document access: http://hdl.handle.net/2072/116584
Language: eng
Publisher: American Institute of Physics
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: Recercat

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