Hyperfine interaction study of electric field gradient in hafnium phosphide using181Ta probe

27Al quadrupole interaction in zeolites

27Al quadrupole interaction in zeolites loaded with probe molecules—a quantum-chemical study of trends in electric field gradients and chemical bonds in clusters

✍ Hubert Koller; Eric L. Meijer; Rutger A. van Santen 📂 Article 📅 1997 🏛 Elsevier Science 🌐 English ⚖ 937 KB

The electric field gradient (EFG) has been calculated in zeolite clusters at the aluminium site surrounded by four SiO, tetrahedra. Density functional theory (DFT) with the 6-31G \* \* basis set has been employed. Formation of a Bronsted acid site by protonation of one oxygen atom of the AlO, tetrah