Physics NotePublished
The Softness of an Atom in a Molecule and a Functional Group Softness Definition; an LCAO Scale
Mario Giambiagi; Myriam Segre de Giambiagi; J. M. Pires; P. Pitanga
1987
Publication details
- Authors
- Mario Giambiagi; Myriam Segre de Giambiagi; J. M. Pires; P. Pitanga
- Type
- Physics Note
- Status
- Published
- Publication date
- 1987
- Description
- We introduce a scale for the softness of an atom in different molecules and we similarly define a functional group softness. These definitions, unlike previous ones, are not tied to the finite difference approximation neither, hence, to valence state ionization potentials and electron affinities;, they result from the LCAO calculation itself. We conclude that a) the softness of an atom in a molecule shows wide variations; b) the geometric average of the softnesses of the atoms in the molecule gives the most consistent results for the molecular softnesses; c) the functional group softness is transferable within a homologous series.
- Year
- 1987
- Number
- CBPF-NF-020/87
- Linked to a thesis
- No
- Linked to a grant
- No