Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl
β Scribed by Kazuhiko Furuya; Hajime Torii; Yukio Furukawa; Mitsuo Tasumi
- Book ID
- 114142636
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 917 KB
- Volume
- 424
- Category
- Article
- ISSN
- 0166-1280
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
The harmonic vibrational spectrum of was calculated using density functional theory at the B3LYP and LDA C 70 levels using both 6-31G\* and 3-21G basis sets in symmetry. The calculations were performed analytically by D 5h solving the coupled-perturbed Kohn-Sham equations. The calculated vibrational
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