Ab initio dynamic polarizabilities per unit cell of infinite stereoregular molecular hydrogen chains are calculated at the coupled Hartree -Fock level of approximation by using the random-phase approximation and the STO-3c and double-zeta atomic basis sets. Comparison with molecular calculations on
Calculation of ab initio dynamic polarizabilities of conjugated polymers I. Polyacetylene with interchain interactions
โ Scribed by Peter Otto; Feng Long Gu; Janos Ladik
- Book ID
- 117540797
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 597 KB
- Volume
- 93
- Category
- Article
- ISSN
- 0379-6779
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
Ab initio coupled (random phase approximation) and uncoupled (sum over states) Hartree-Fock calculations of the asymptotic longitudinal polarixabilities are carried out for conjugated infinite periodic systems with a carbon backbone: polyacetylene, polyyne, polydiacetylene, and polybutatriene. Direc
Linear polarizabilities and third-order hyperpoiarizabilities in the side-chain direction are calculated using the ab initio coupled Hartree-Fock method on polyacetylene and its derivatives. From these calculations, it is found that hyperpolarizabilities become larger by interactions between the mai