DFT versus CI determination of the electron-transfer matrix element in some case examples
✍ Scribed by Javier Fdez. Sanz; Carmen J. Calzado; Antonio Márquez
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- English
- Weight
- 279 KB
- Volume
- 76
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
The electron-transfer matrix element V , has been computed by using ab density functional theory and a configuration interaction procedure for some case w x 3y examples. These examples are a -spirocompound, a Cu Cl cluster modeling a 2 6 I I I w x 9y Cu ᎐Cu mixed valence system and a Cu O embedded cluster intended to model 2 7 the hole-doped La CuO perovskite. The B3-LYP functional estimates of V are 398, 2 4 ab
1751, and 3692 cm y1 , respectively. These values are found to be underestimated by roughly 15᎐19% with respect to those obtained from a difference-dedicated configuration Ž y1 .