Effective atomic orbitals for fuzzy atoms


Autoria(s): Mayer, István; Salvador Sedano, Pedro
Data(s)

23/03/2011

Resumo

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

Identificador

http://hdl.handle.net/10256/3286

Idioma(s)

eng

Publicador

American Institute of Physics

Direitos

Tots els drets reservats

Palavras-Chave #Àtoms #Orbitals moleculars #Funcions d'ona #Química quàntica #Atoms #Molecular orbitals #Quantum chemistry #Wave functions
Tipo

info:eu-repo/semantics/article