Approximate molecular electrostatic potentials MESPs are ## Ž . 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
Topography of approximate molecular electrostatic potentials
✍ Scribed by Karl Jug; Christian Kölle
- Book ID
- 112906931
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 1994
- Tongue
- English
- Weight
- 794 KB
- Volume
- 106
- Category
- Article
- ISSN
- 0253-4134
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
## 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
The effect of the inclusion of electron correlation at the MP2 level on the MESP topography is investigated. The change is analyzed in terms of the MESP value as well as eigenvalues at the critical point (CP). The pi-bond and lone-pair minima become more shallow and flat, and all the CPs indicating