An ab initio study of electric properties of linear (HCN)N and (HNC)N aggregates in gas phase
✍ Scribed by Brandão, I.; Rivelino, R.; Fonseca, T.L.; Castro, M.A.
- Book ID
- 120550231
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 786 KB
- Volume
- 580
- Category
- Article
- ISSN
- 0009-2614
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📜 SIMILAR VOLUMES
## Abstract Systematic and extensive conformational search has been performed to characterize the gas‐phase __N,N__‐dimethylaminopropanol structures. A total of 91 unique trail structures were generated by allowing for all the single‐bond rotamers. All the trial structures were initially optimized
Geometries of several clusters of water molecules including single minimum energy structures of n-mers (n = 1-5), several hexamers and two structures of each of heptamer to decamer derived from hexamer cage and hexamer prism were optimized. One structural form of each of 11-mer and 12-mer were also