On the relationship between bond-length alternation and many-electron self-interaction error
✍ Scribed by Körzdörfer, Thomas; Parrish, Robert M.; Sears, John S.; Sherrill, C. David; Brédas, Jean-Luc
- Book ID
- 120234008
- Publisher
- American Institute of Physics
- Year
- 2012
- Tongue
- English
- Weight
- 843 KB
- Volume
- 137
- Category
- Article
- ISSN
- 0021-9606
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📜 SIMILAR VOLUMES
## Abstract We monitor the influence of the bond length alternation (BLA) modification on the static electronic polarizability and first hyperpolarizability of two polymethineimine oligomers. Four theoretical approaches are compared: HF, PBE0, LC‐ωPBE, and MP2. For the dodecamer, both HF and PBE0 a
The static electronic longitudinal polarizability ␣ and second ## Ž . hyperpolarizability ␥ of all-trans planar polyacetylene chains have been computed at Ž . different levels of approximation by varying the bond length alternation BLA along the Ž . conjugated backbone. Although the restricted Ha