Density Functional Theory Vibrational Frequencies of Amides and Amide Dimers
โ Scribed by Watson, Tim M.; Hirst, Jonathan D.
- Book ID
- 127274033
- Publisher
- American Chemical Society
- Year
- 2002
- Tongue
- English
- Weight
- 132 KB
- Volume
- 106
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Harmonic vibrational frequencies of several small organic molecules which were used to validate the scaled quantum mechanical (SQM) force field procedure of Pulay et al. were calculated using six popular density functional (DR) methods and compared with experimental results. The combination of Becke
Calculations of the equilibrium structure and vibrational frequencies of FOOF using the local density approximation are in good agreement with experimental results. However using a theoretically more accurate gradient corrected (non-local) density functional produces a worse structure. Three isomers