A dislocation model for two-level electron-hopping conductivity in V2O5: Implications for catalysis

Conductivity in polyacetylene. IV. Ab in

Conductivity in polyacetylene. IV. Ab initio calculations for a two-site model for electron transfer between allyl anion and allyl

✍ Lucia Rodriguez-Monge; Sven Larsson 📂 Article 📅 1997 🏛 John Wiley and Sons 🌐 English ⚖ 207 KB

Electron exchange between allyl molecules is studied using quantum chemical ab initio Ž . methods in order to model interchain electron transfer ET in polyacetylene. The reaction Ž . Ž . path, reorganization energy for ET , and the electronic factor ⌬ are calculated using the UMP2, CASSCF, CASPT2, a