An ab initio study of structural stability of poly(phenylacetylene) dimers and trimers
β Scribed by H.M. Badawi; A.A. Al-Rayyes; C.P. Tsonis
- Book ID
- 114142187
- Publisher
- Elsevier Science
- Year
- 1997
- Tongue
- English
- Weight
- 477 KB
- Volume
- 394
- Category
- Article
- ISSN
- 0166-1280
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π SIMILAR VOLUMES
The relative thermodynamic energies of the poly( 1-propyne) dimers and trimers show that both the conjugation and steric forces play an important role on the structural stability of these molecular systems. The two 1,4-disubstituted butenyne cis and trans dimers are predicted to be practically the s
## 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