Two kinds of electron densities for several small molecules (H(2), FH, CH(3)CH(3), CH(3)NH(2), CH(3)OH, and CH(3)F) have been generated for a wide range of bond distances. The first one, as the sum of the electron density of the isolated fragments, and the second one by optimizing the electron densi
Electron density and related properties in stereoregular polymers and biopolymers
✍ Scribed by Jean-Marie André; Daniel P. Vercauteren; Joseph G. Fripiat
- Publisher
- John Wiley and Sons
- Year
- 1984
- Tongue
- English
- Weight
- 329 KB
- Volume
- 5
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Formulas fully exploiting the periodicity symmetry of the electron density of polymers are deduced. They are shown to lead to efficient algorithms for the evaluation of Coulomb and exchange interactions in those systems.
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