Structure of vinyl alcohol: a resolution of the discrepancy between theory and experiment
โ Scribed by Smith, Brian J.; Radom, Leo
- Book ID
- 126278728
- Publisher
- American Chemical Society
- Year
- 1990
- Tongue
- English
- Weight
- 552 KB
- Volume
- 112
- Category
- Article
- ISSN
- 0002-7863
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Seven different structures of the ammonia dimer have been investigated by ab initio MO techniques. Geometries have been optimized and vibrational frequencies calculated using SCF MP2 and QCISD methods, with basis sets as large as 6-31 I +G (3d', 2~). Final energies were obtained using QCISD(T) theor
Ab initio calculations have be-n carried out on the fLst uld second IA" states of HCN usin,o relatively large and flexible basis sets The predicted geometries have been compared with the experimental results of Hemberg 2nd Innes and with earlier calculations on HCN. These calculations concur Mth ear