✦ LIBER ✦
Absolute hardness parameter: Finite difference versus density functional theoretic definition
✍ Scribed by S.C. Vinayagam; K.D. Sen
- Book ID
- 103029686
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 119 KB
- Volume
- 144
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
It is shown that the incorrect trends in the calculated values of absolute hardness parameter, q, for atoms based on the finite difference method, f (I-EA), disappear if the density functional theoretic definition, 1 (S2E/Sn2) is used.
Parr and Pearson [ 11 defined the absolute hardness parameter, q, for atoms as