An ab initio study with counterpoise correction of ethylene dimer- and trimer-cations
β Scribed by A.K. Chandra; K. Bhanuprakash
- Book ID
- 119116866
- Publisher
- Elsevier Science
- Year
- 1987
- Tongue
- English
- Weight
- 453 KB
- Volume
- 151
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
## Abstract Different geometries of nitromethane dimer and nitromethane trimer have been fully optimized employing the density functional theory B3LYP method and the 6β31++G\*\* basis set. Threeβbody interaction energy has been obtained with the __ab initio__ supermolecular approach at the levels o
Ab initio SCF calculations with the 6 -3 1 ~ basis set for the thymine dimer (cys-syn form) and the thymine dimer radical cation are reported. The fusion of the thymine bases at the C5 and C6 positions involves the formation of a cyclobutane ring with puckering. The puckering causes a notable differ