Ab initio analysis of proton transfer dynamics in (H2O)3H+

Autor(en)

Phillip L. Geissler, Christoph Dellago, David Chandler, Jürg Hutter, Michele T. Parrinello

Abstrakt

We have harvested ab initio trajectories of proton transfer in (H2O)3H+ by combining Car-Parrinello molecular dynamics (CPMD) with the transition path sampling method. Two transition state regions contribute to these dynamics, with saddle points similar to those identified by Geissler, Dellago, and Chandler for an empirical model of the same cluster [Phys. Chem. Chem. Phys. 1 (1999) 1317]. As in that model, the location of a transition state along a finite-temperature trajectory indicates that proton transfer is driven by reorganization of the oxygen ring. From vibrational properties it is estimated that the characteristic time for proton transfer is ~1 ns at a temperature of 300 K.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Externe Organisation(en)

University of California, Berkeley, Universität Zürich (UZH), Eidgenössische Technische Hochschule Zürich

Journal

Chemical Physics Letters

Band

321

Seiten

225-230

Anzahl der Seiten

6

ISSN

0009-2614

DOI

https://doi.org/10.1016/S0009-2614(00)00381-X

Publikationsdatum

2000

Peer-reviewed

Ja

ÖFOS 2012

1030 Physik, Astronomie

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/1464ab8c-51ca-44ac-acd8-0cc1954552c5