𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Density functional study on the structures and vibrational spectra of the radical anion and cation of biphenyl

✍ 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.


πŸ“œ SIMILAR VOLUMES


Density functional study of the infrared
✍ R. Eric Stratmann; Gustavo E. Scuseria; Michael J. Frisch πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 218 KB πŸ‘ 2 views

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 study on molec
✍ JΓ³zef S. Kwiatkowski; Jerzy Leszczynski πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 178 KB πŸ‘ 2 views

Density functional theory with the combined Becke3-LYP exchange᎐correlation energy w Ž . x Ž . functional DFT B3-LYP method using the 6-31G d, p basis set is applied to predict Ž . molecular parameters geometries, rotational constants, dipole moments and vibrational Ž . IR spectra harmonic wavenumb