Extended electron distributions (XEDs) have been added to the molecular mechanics Coulombic term and applied to a selection of intermolecular interactions. The results from this approach have been compared with the commonly used atom-centred charges and more rigorous AM 1-derived natural atom orbita
✦ LIBER ✦
Microscopic mechanics and some aspects of the extended electron model
✍ Scribed by M. Yussouff
- Book ID
- 112895320
- Publisher
- Società Italiana di Fisica
- Year
- 1981
- Weight
- 289 KB
- Volume
- 32
- Category
- Article
- ISSN
- 0375-930X
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