The internal rotation of 2,2ะ-bithiophene was investigated within the ลฝ . density functional theory DFT approach. Fully optimized DFT torsional potentials are ลฝ . compared with MรธllerแPlesset MP2 results which predict a fourfold potential with s-cis-and s-trans-gauche minima. DFT calculations fail i
The local character of kernel functions in axiomatic potential theory
โ Scribed by B. Frank Jones Jr.; John T. Kemper
- Publisher
- John Wiley and Sons
- Year
- 1974
- Tongue
- English
- Weight
- 369 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0010-3640
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The chemical potential inequality and the principle of maximum hardness along the reaction coordinate in the ionแatom reaction system He q H q ยช HeH q are discussed in term of the regional density functional theory. The regional properties such as the regional transfer potentials , the regional exci
We advance a reformulation of the HartreeแFock problem in the context of the local-scaling transformation version of density functional theory. Explicit functionals of the energy are obtained. These functionals are expressed in terms of both the one-particle density and the local-scaling transformat
Harmonic frequencies obtained by finite-differences from nonlocal density functional ลฝ . calculations are presented for the ground states of Al neutral and cationic . The effect of 4 varying the step size used in the finite-difference evaluation and the influence of the density convergence threshold