Dresden 2006 – scientific programme
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CPP: Chemische Physik und Polymerphysik
CPP 16: Electronic Structure and Spectroscopy II
CPP 16.11: Talk
Wednesday, March 29, 2006, 17:15–17:30, ZEU 160
Watching protons tunnel: Nuclear momentum distributions from electronic structure calculations — •Daniel Sebastiani — MPI Polymerforschung; Ackermannweg 10; 55128 Mainz
We present first-principles electronic structure calculations of nuclear momentum densities ρn(p)=|Ψn(p)|2 (where Ψn(p) is the nuclear vibrational wavefunction in momentum representation). Experimentally, the momentum distributions ρn(p) are directly accessible through neutron Compton scattering methods. Our computational technique can be applied to complex hydrogen bonded systems (molecules or condensed phases). We illustrate its potential by describing the tunneling-induced ferroelectric phase transition in potassium dihydrogen phosphate (KDP). The results are in very good agreement with experiment.