Ab initio determination of the equilibrium geometry and vibrational frequencies of borazine
β Scribed by F. Ramondo; G. Portalone; L. Bencivenni
- Book ID
- 113257421
- Publisher
- Elsevier Science
- Year
- 1991
- Tongue
- English
- Weight
- 801 KB
- Volume
- 236
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Geometry optimizations are performed for three isomers of C2o, namely the ring, bowl (corannulene-like), and cage (fullerene-like) configurations, using both the local density functional approximation (LDA), and gradient-corrected density functional theory (BLYP). The BLYP results confirm the previo
The equilibrium geometries of NCCN and CNCN were calculated from experimental ground-state rotational constants and ab initio values for the vibration-rotation coupling constants. For NCCN. R,,(NC)=1.1578(5) A and Rze(CC)= 1.3839(5) A were obtained, where estimated error bars are given in parenthese