Ab Initio Study of the Most Stable C 4 H 5 Isomers
โ Scribed by Parker, C. L.; Cooksy, A. L.
- Book ID
- 120424835
- Publisher
- American Chemical Society
- Year
- 1999
- Tongue
- English
- Weight
- 214 KB
- Volume
- 103
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The relative energies of 18 isomers of C6oH 6 have been determined through geometry-optimized ab initio calculations. HF/6-31G\* computations on the two lowest energy structures determined at the HF/3-21G level indicate that 1,2,4,11,15,30-C6oH 6 (18, with a C6oBr6-1ike structure) lies only 0.4 kcal
The five possible isolated-pentagon fullerene isomers of C, are investigated employing the Hartree-Fock self-consistent field method with minimaI and double-zeta quality basis sets. Gf the five structures, two have Cr, symmetry (C,(I) and C,,( II) ), two others have D3,, symmetry (D,,,(I) and Dab (I