## 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
DFT study of dimethylaluminum azide clusters: Structures, energies, frequencies and thermodynamic properties
β Scribed by Qi-Ying Xia; He-Ming Xiao; Xue-Hai Ju; Xue-Dong Gong
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 374 KB
- Volume
- 22
- Category
- Article
- ISSN
- 0256-7660
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
All-electron calculations were performed for Ni , Ni , and Ni clusters 2 3 4 and their respective anions and cations using density functional theory techniques as implemented in the DGauss code. Both local and generalized gradient-corrected functionals were employed. Three different multiplicities w
High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o