Dresden 2011 – scientific programme
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CPP: Fachverband Chemische Physik und Polymerphysik
CPP 20: Poster: Computational Soft Matter Physics
CPP 20.3: Poster
Tuesday, March 15, 2011, 18:00–20:00, P2
Possibility of Coherent Delocalized Nuclear Quantum States of Protons in Li2NH — •Ole Schütt1, Guillermo A. Ludueña2, and Daniel Sebastiani1 — 1Physics Department, Freie Universität Berlin, Arnimallee 14, 141965 Berlin, Germany — 2Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany
We analyze the possibility of quantum delocalization in lithium imide (Li2NH) in the condensed phase using ab initio path-integral molecular dynamics. Our results provide evidence that the effective potential felt by the protons in the material has a toroidal shape. The virtually flat potential may lead to quantum delocalization of the NH protons over the torus.