The structure and stability of Bn+ clusters
โ Scribed by Alessandra Ricca; Charles W. Bauschlicher Jr.
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 950 KB
- Volume
- 208
- Category
- Article
- ISSN
- 0301-0104
No coin nor oath required. For personal study only.
๐ 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 B3LYPr6แ31G\* 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
The stabilities Be,, and B,l clusters (4 5 n 5 8) based on the vibrational analysis were investigated by ab initio MO calculations. The computations were performed by using a 3-21G basis set at the R(U)HF level and at the R(U)MP4 level with the HF optimized structures. Spin-multiplicities were also
## Abstract For Abstract see ChemInform Abstract in Full Text.