Geometries, Thermodynamic Properties and Reactions of Methylzinc Alkoxide Clusters Studied by Density Functional Theory Calculations
β Scribed by Steudel, Ralf; Steudel, Yana
- Book ID
- 126814147
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 674 KB
- Volume
- 110
- Category
- Article
- ISSN
- 1089-5639
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π SIMILAR VOLUMES
The host Ga n ΓΎ 1 and doped Ga n Nb (n ΒΌ 1-9) clusters with several spin configurations have been systematically investigated by a relativistic density functional theory (DFT) with the generalized gradient approximation. The optimized equilibrium geometries tend to prefer the close-packed configurat
## Abstract The thermodynamic properties of 76 polychlorinated dihydrophezines (PCDPs) in the gaseous state at 298.15βK and 101.325βkPa, have been calculated using the density functional theory (the BHANDHLYP/6β31G\*) with Gaussian 03 program. Based on these data, the isodesmic reactions were desig