Abstract
Variations of the chemical hardness and other global molecular quantities are considered in "pure-state" density functional theory. It is found from symmetry considerations that the hardness is an extremum with respect to symmetry breaking variations about a symmetric configuration of the nuclei. The relation of this result to the principle of maximum hardness is discussed.
| Original language | English |
|---|---|
| Pages (from-to) | 9337-9339 |
| Number of pages | 3 |
| Journal | Journal of Physical Chemistry |
| Volume | 99 |
| Issue number | 23 |
| DOIs | |
| State | Published - 1 Jan 1995 |
| Externally published | Yes |
ASJC Scopus subject areas
- General Engineering
- Physical and Theoretical Chemistry