On the density functional relationship between static dipole polarizability and global softness
Author
dc.contributor.author
Simón Manso, Y.
Author
dc.contributor.author
Fuentealba Rosas, Patricio
Admission date
dc.date.accessioned
2018-12-20T14:36:03Z
Available date
dc.date.available
2018-12-20T14:36:03Z
Publication date
dc.date.issued
1998
Cita de ítem
dc.identifier.citation
J. Phys. Chem. A 1998, 102, 2029-2032
Identifier
dc.identifier.issn
10895639
Identifier
dc.identifier.other
10.1021/jp972733k
Identifier
dc.identifier.uri
https://repositorio.uchile.cl/handle/2250/156660
Abstract
dc.description.abstract
The relationship between global softness and static dipole polarizability is explored from the analogy of the spherical averages defined within density functional theory. A cubic relationship is obtained that is consistent with the experimental observation for atoms. The relationship is found to hold reasonably well for similarly bonded molecules.