Spin−Orbit Coupling and Intersystem Crossing in Conjugated Polymers: A Configuration Interaction Description
✍ Scribed by Beljonne, D.; Shuai, Z.; Pourtois, G.; Bredas, J. L.
- Book ID
- 120565249
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 109 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
The intersystem crossing channels of gaseous 4H-pyran-4-thione were investigated using the CASSCF//TD-B3LYP methods and group theory. Using the effective one-electron spin-orbit Hamiltonian, the strengths of spin-orbit coupling were estimated, which plays an essential role in the spin transitions be
## Abstract We present a method for the analytical evaluation of the molecular energy gradient for a semiempirical configuration interaction (CI) wavefunction, taking into account the spin‐orbit coupling. We show how to proceed in the simplest case where all the wavefunctions belonging to the CI su