Pseudopotential periodic hartree-fock investigation of potassium dihydrogen phosphate

Periodic Hartree-Frock calculations have been performed in order to investigate the electronic structure and the proton transfer mechanism in the solid phase of potassium dihydrogen phosphate (KDP). The calculated structure is in good agreement with experiment. The proton transfer potential energy curve has been simulated by a collective anti-ferroelectric mode which yields a symmetric double well, with a rather low barrier of 162 cm-1 for the optimized O—O distance. It is shown that the barrier height is very sensitive to this soft coordinate. Proton dynamics is investigated by collocation techniques.

Keywords:

• electronic structure
• proton transfer potential
• potassium dihydrogen phosphate

Notes

Institute of Chemistry, University of Wrocław, Wrocław, Poland, Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Wrocław, Poland