A MICROSCOPIC THEORY OF A SINGLE HYDROGEN CENTER IN A MAGNESIUM CRYSTAL

A microscopic theory of a single hydrogen center embedded in a magnesium crystal is presented. Starting with a many-particle Schrodinger equation, an adiabatic decoupling yields in an electronic system a protonic system and a host lattice system. The storage energy is defined to consist of an electronic part and lattice contributions. The electronic problem is treated with the help of a special energy difference procedure developed by Wahl et al. This procedure is applied in a higher approximation to calculate the electronic energy difference eigenvalue between a metal crystal with and without a hydrogen impurity. The lattice problem is treated in the classical harmonic approximation.