On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)

Abstract:

General properties of the electrostatic molecular potential (EMP) when obtained by means of the atomic shell approximation (ASA) density function (DF) are discussed. In the present study it is proved that in general and without exceptions promolecular ASA DF provide EMP which are everywhere repulsive. The polarized ASA DF version, providing an alternative enhanced kind of EMP, behaves in such a way that in the neighborhood of negative charged atoms, attractive regions appear resembling the ab initio results. © 2011 Springer Science+Business Media, LLC.

Año de publicación:

2012

Keywords:

• Molecular electrostatic potentials (MEP)
• Density functions (DF)
• Promolecular ASA DF
• Polarized ASA DF
• Atomic shell approximation (ASA)

Fuente:

scopus