Datensatz

Zusammenfassung

We compute the hydrogen ¹H NMR chemical shift spectra of proton conducting crystals using a recently developed density functional theory method for systems under periodic boundary conditions. Comparison with experimental spectra yields an excellent agreement. Thus, besides of unambiguously assigning the chemical shifts to individual atoms, the calculations can also characterize the microscopic hydrogen bonding structure of this class of materials. Apart from the example presented, the method can be applied to crystalline and amorphous insulators and semiconductors, as well as to isolated molecules using a supercell technique. It is implemented in CPMD, a state-of-the-art pseudopotential plane wave DFT package.