Density functional theory study of vibrational spectra part 5. Structure, dipole moment, and vibrational assignment of azulene
β Scribed by Susan J. Mole; Xuefeng Zhou; Jeffrey G. Wardeska; Ruifeng Liu
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 671 KB
- Volume
- 52
- Category
- Article
- ISSN
- 1386-1425
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Molecular structure and vibrational frequencies of benzoylacetone (BA) have been investigated by means of density functional theory (DFT) calculations. In addition, the geometry of the cis-and trans-enol conformers were also optimized at MP2/6-31G\*\* level of theory. The results were compared with
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