✦ LIBER ✦
Comparative study of DFT (LSD—CGA) and RHF molecular structures of quinoid and aromatic model systems for head-to-tail electroactive polymers
✍ Scribed by A. Grand; F. Jolibois; J. P. Denis; J. Delhalle
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 269 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
✦ Synopsis
Ž
. A comparison of DFT᎐LSD᎐CGA DZVPrA1 and DZVP2rA2 and restricted Ž . Ž . Hartree᎐Fock RHF 6-31G and 6-311G** results on geometries, dipole moments, and electric polarizabilities of a series of molecules incorporating quinoid or phenyl groups in the skeleton is reported. DFT results, obtained with substantially less computational effort, compare favorably with RHF results.