Ab initio MO study of neutral and cationic boron clusters
β Scribed by Hiroshi Kato; Koichi Yamashita; Keiji Morokuma
- Book ID
- 107736463
- Publisher
- Elsevier Science
- Year
- 1992
- Tongue
- English
- Weight
- 295 KB
- Volume
- 190
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Structures of a-hydroxybenzylic cations and their conjugate bases, which cover a wide variation of stability, were optimized by means of ab initio molecular orbital method at the RHF/6-31G\* level. Total energies were calculated at the MP2/6-31G\*//RHF/6-31G\* ZPE (scaled 0.9) level. Calculated rela
## Abstract The lowestβenergy structures and electronic properties of the BLi__~n~__ (__n__ = 1β7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the augβccβpVDZ basis set. Though the results at the B3LYP level agree well with those at the CCSD(T) level, the MP2 method is rath