Effective atomic orbitals for fuzzy atoms
| Data(s) |
2009
|
|---|---|
| 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 |
| Formato |
application/pdf |
| Identificador |
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 0021-9606 (versió paper) 1089-7690 (versió electrònica) |
| Idioma(s) |
eng |
| Publicador |
American Institute of Physics |
| Relação |
Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.3153482 © Journal of Chemical Physics, 2009, vol. 130, núm. 23 Articles publicats (D-Q) |
| 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 |
