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Theoretical investigation of magnetoelectric behavior in

✍ Scribed by Ravindran, P.; Vidya, R.; Kjekshus, A.; Fjellvåg, H.; Eriksson, O.

Book ID
119973809
Publisher
The American Physical Society
Year
2006
Tongue
English
Weight
968 KB
Volume
74
Category
Article
ISSN
1098-0121

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✍ C. Quattrocchi; R. Lazzaroni; J.L. Brédas 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 448 KB

Quantum-chemical calculations are used to investigate the conformational structure of 2,2'-bithiophene taken as a model for polythiophene. The geometries of the optimal syn and anti conformations are fully optimized at the ab initio level using a doublezeta polarized (DZP) basis set. The energetics