## Abstract The electrostatic potential is calculated, in the LCAO framework, through Mulliken's approximation. An extremely simplified form of the potential expression is obtained, with a degree of accuracy comparable to a full __ab initio__ treatment. Other related possible simplifications are al
Molecular Electrostatic Potentials
β Scribed by Peter Politzer; Jane S. Murray
- Publisher
- John Wiley and Sons
- Year
- 2004
- Weight
- 47 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0931-7597
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π SIMILAR VOLUMES
In a series of earlier studies, we showed that a variety of solution, liquid, and solid-phase properties can be represented analytically in terms of quantities related to the electrostatic potentials on molecular surfaces. These quantities include the positive and negative extrema, the positive and
The computed molecular surface electrostatic potentials of a group of anticonvulsants of various chemical types were investigated with the objective of identifying common features that may be related to their activities. The calculations were carried out with the density functional B3P86r6-31G\* pro
Approximate molecular electrostatic potentials MESPs are ## Ε½ . calculated with the asymptotic density model ADM on the basis of semiempirical wavefunctions generated by the SINDO1 method. The approximate MESP is adjusted to obtain good agreement with the exact MESP from 6-31G\* ab initio calcula
## Abstract The molecular electrostatic potentials for several small molecules were investigated using PCILO wave functions at different stages of the perturbation expansion. The utility of the localized picture within the PCILO framework can be shown, even at zeroth order only. For simplicity the