A simple quantum mechanical model for deriving the energy function of n-component systems
✍ Scribed by Dietmar Dorninger; Maciej Mączyński
- Publisher
- Elsevier Science
- Year
- 2004
- Tongue
- English
- Weight
- 85 KB
- Volume
- 66
- Category
- Article
- ISSN
- 0378-4754
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📜 SIMILAR VOLUMES
Reactions of metallated nucleophiles M I Y [Y = OR, SR, NR 2 , of a systematic analysis of the bonding parameters determined for the tmp 2 AlY compounds, combined with a PR 2 , AsR 2 , CR 3 , Si(SiMe 3 ) 3 , R = organyl, H] with bis(2,2,6,6tetramethylpiperidino)aluminum halides [tmp 2 AlX, (X = Cl,
## Abstract We have developed a methodology to derive RESP charges for molecular mechanical models that include “lone pairs” on lone‐pair donor sites and atom‐centered polarizabilities. This approach uses a very high level __ab initio__ cc‐pVTZ basis set,1 where the multipole moments of the molecul