𝔖 Bobbio Scriptorium
✦   LIBER   ✦

DFT study of dimethylaluminum azide clusters: Structures, energies, frequencies and thermodynamic properties

✍ 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.


πŸ“œ SIMILAR VOLUMES


Structural and electronic properties of
✍ Ying Li; Di Wu; Zhi-Ru Li; Chia-Chung Sun πŸ“‚ Article πŸ“… 2007 πŸ› John Wiley and Sons 🌐 English βš– 347 KB πŸ‘ 1 views

## Abstract The lowest‐energy structures and electronic properties of the BLi__~n~__ (__n__ = 1–7) clusters are reported using the B3LYP, MP2, and CCSD(T) methods with the aug‐cc‐pVDZ 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 the structural and electron
✍ G. AndrΓ©s Cisneros; Miguel Castro; Dennis R. Salahub πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 613 KB

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

Structure, vibrational frequencies and t
✍ O. MΓ³; M. YÑñez; I. Rozas; J. Elguero πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 686 KB

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