The motion of hydrogen atoms in (formula presented) is studied based on ab initio total-energy calculations using the full potential linearized augmented plane-wave method. We calculate the jump frequency for two kind of rotations of the (formula presented) complex through classical rate theory. The obtained jump frequencies are (formula presented) and (formula presented) for in-plane and out-of-plane rotations, respectively. These values agree well with experimental data as concluded from solving the equation for the linewidth within the Bloembergen-Purcell-Pound theory of nuclear magnetic resonance.
|Original language||English (US)|
|Number of pages||9|
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|State||Published - Jan 1 2002|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics