Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe

CPP: Fachverband Chemische Physik und Polymerphysik

CPP 20: Poster: Computational Soft Matter Physics

CPP 20.3: Poster

Dienstag, 15. März 2011, 18:00–20:00, P2

Possibility of Coherent Delocalized Nuclear Quantum States of Protons in Li2NH — •Ole Schütt1, Guillermo A. Ludueña2, and Daniel Sebastiani11Physics 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.

100% | Bildschirmansicht | English Version | Kontakt/Impressum/Datenschutz
DPG-Physik > DPG-Verhandlungen > 2011 > Dresden