The molecular structures of cycloalkanes from cyclopropane to . cyclodecane and tetrahedrane were optimized at the HartreeαFockr6α31G\*\* Ε½ . level and their molecular electric potentials MEPs were calculated using a geodesic grid. The MEPs were fitted using net atomic charges and several site charg
β¦ LIBER β¦
Optimal Site Charge Models for Molecular Electrostatic Potentials
β Scribed by Karamertzanis, Panagiotis G.; Pantelides, Constantinos C.
- Book ID
- 121348016
- Publisher
- Taylor and Francis Group
- Year
- 2004
- Tongue
- English
- Weight
- 810 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0892-7022
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## Abstract The natural atomic orbital/point charge (NAOβPC) model based upon the AM1 wave function has been developed to calculate molecular electrostatic potentials (MEPs). Up to nine point charges (including the core charge) are used to represent heavy atoms. The positions and magnitudes of the
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