Degeneracy of solitons and polarons in polyacetylene for translation between nearest neighbour sites

Brønsted sites in zeolitic catalysts. An

Brønsted sites in zeolitic catalysts. An ab initio study of local geometries and of the barrier for proton jumps between neighbouring sites

✍ J. Sauer; C.M. Kölmel; J.-R. Hill; R. Ahlrichs 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 500 KB

Complete geometry optimizations were performed on the equilibrium structure (C,) of the H$iOH-AI (OH )r0SiH3 model of bridged hydroxyls in zeolites as well as on the transition structure (C,,) for moving the proton within this model from one SiOAl site to the other. The calculations (DZP basis set,