Intramolecular interactions in molecular mechanics calculations
β Scribed by Kenneth B. Wiberg
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 359 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0097-8485
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π SIMILAR VOLUMES
## Abstract A protocol is described for the treatment of molecular polarization in force field calculations. The resulting model is consistent in that both interβ and intramolecular polarization are handled within a single scheme. An analytical formula for removing intramolecular polarization from
The MM2lMMP2 force-field gives an incorrect description of benzene-benzene interactions. This deficiency may be overcome by the addition of electrostatic interactions. Using point charges of -0.15 on carbon and +0.15 on hydrogen, a good agreement between benzene dimer potentials calculated by MMP2 a
## Abstract Alternative methods of estimating atomic charges in haloalkanes are presented, derived from quantum mechanical and classical treatments. A scheme based on a breakdown of the transmission of charge by polar atoms into oneβbond, twoβbond, and threeβbond additive contributions is given, in