Empirical estimates of electrostatic potentials at the nuclei in molecules
β Scribed by K. D. Sen
- Publisher
- John Wiley and Sons
- Year
- 1985
- Tongue
- English
- Weight
- 65 KB
- Volume
- 27
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
We present a numerical method for calculating the electrostatic potential of molecules in solution, using the linearized Poisson-Boltzmann equation. The emphasis in this work is on applications to biological macromolecules. The accuracy of the method is assessed by comparisons with analytic solution
A distributed model for the response of the electric field gradient at a nucleus to perturbation by external fields is proposed, and an implementation using perturbation of distributed multipole moments by a test nuclear quadrupole is described. Calculations on the HC1 and Cl2 molecules show the res
## Abstract Several new empirical methods are presented for the prediction of activation energies __E__ of the metathetical transfer reaction of single bonded atoms in radicalβmolecule reactions of the type AΒ· + BC β AB + CΒ· The methods assign additive contributions to __E__ for the endgroups AΒ· an