The concept of the topological atom within the MO-LCAO approach. II. On the nature of the nephelauxetic effect
β Scribed by E. Proinov; N. Neshey; A. Andreev
- Publisher
- John Wiley and Sons
- Year
- 1988
- Tongue
- English
- Weight
- 415 KB
- Volume
- 34
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
NonempirIcal HF SCF MO ~lculauons have been performed for the topologicilly related o-and p-benzoqumones. The SCF n-h10 eigenvalues obtamed using srandard geometnes are m mmplete agreement with the topologuleffedon-molecular\*,rbitals (TEMO) theorem; the same ergenvalue spectra computed wrth optirru
The topological properties of the electron density and the properties of a n atom in a molecule are calculated by means of second-order Mgller-Plesset perturbation theory (MP2) and compared with the results of configuration interaction calculations (CI2) which include all single and double substitut