Density functional theory study of vibrational spectra, and assignment of fundamental modes of dacarbazine
β Scribed by S. Gunasekaran; S. Kumaresan; R. Arunbalaji; G. Anand; S. Srinivasan
- Publisher
- Indian Academy of Sciences,Royal Society of Chemistry
- Year
- 2008
- Tongue
- English
- Weight
- 473 KB
- Volume
- 120
- Category
- Article
- ISSN
- 0253-4134
No coin nor oath required. For personal study only.
π 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
Density functional theory with the combined Becke3-LYP exchangeαcorrelation energy w Ε½ . x Ε½ . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ε½ . molecular parameters geometries, rotational constants, dipole moments and vibrational Ε½ . IR spectra harmonic wavenumb