Stability, Structure, and Vibrations of Metal-Doped Selenium Clusters.
β Scribed by Christian Herwig; Deike Banser; Melanie Schnell; Joerg A. Becker
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 11 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
No coin nor oath required. For personal study only.
β¦ Synopsis
Abstract
For Abstract see ChemInform Abstract in Full Text.
π SIMILAR VOLUMES
The structures and energies of B q , observed experimentally to be 13 an unusually abundant species among cationic boron clusters, have been studied systematically with B3LYPr6α31G\* density functional theory. The most thermodynamically stable B q and B q clusters are confirmed to have planar or 12
The electronic energies and geometries of the 'A, ring and the 'C.$ linear isomers of C,, have been computed and compared at the HF, MP2 and DFT levels. Previous DFT calculations predicted the ring to be more stable than the linear form by about 20-30 kcal/mol, which is in apparent conflict with a r