1,4-Interactions in molecular mechanics calculations of Ethers
β Scribed by Ulrich Burkert
- Publisher
- Elsevier Science
- Year
- 1979
- Tongue
- French
- Weight
- 561 KB
- Volume
- 35
- Category
- Article
- ISSN
- 0040-4020
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π SIMILAR VOLUMES
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