Atomic charge densities generated using an iterative stockholder procedure.
J Chem Phys
; 131(14): 144101, 2009 Oct 14.
Article
em En
| MEDLINE
| ID: mdl-19831427
ABSTRACT
A simple computational technique is introduced for generating atomic electron densities using an iterated stockholder procedure. It is proven that the procedure is always convergent and leads to unique atomic densities. The resulting atomic densities are shown to have chemically intuitive and reasonable charges, and the method is used to analyze the hydrogen bonding in the minimum energy configuration of the water dimer and charge transfer in the borazane molecule.
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Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Reino Unido