A finite expansion method for the calculation and interpretation of molecular electrostatic potentials
โ Scribed by James R. Rabinowitz; Krishnan Namboodiri; Harel Weinstein
- Publisher
- John Wiley and Sons
- Year
- 1986
- Tongue
- English
- Weight
- 391 KB
- Volume
- 29
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A fast and simple method for calculating the electrostatic potential of an electrically neutral lattice of point charges has been developed. It is applicable to orthogonal and non-orthogonal unit cells with the rate of convergence independent of the degree of non-orthogonality. Results from the meth
The performance of different density functional methods in the calculation of molecular electrostatic potentials and Fukui funcliions, i.e. two reactivity indices based on the electron density, is investigated. It turns out, as a whole, that the exact exchange functionals B3LYP and B3PW91 yield resu