Projects per year
We have studied the double proton transfer (DPT) reaction in the cyclic dimer of chloroacetic acid using both classical and path integral Car-Parrinello molecular dynamics. We also attempt to quantify the errors in the potential energy surface that arise from the use of a pure density functional. In the classical dynamics a clear reaction mechanism can be identified, where asynchronized DPT arises due to coupling between the O-H stretching oscillator and several low energy intermolecular vibrational modes. This mechanism is considerably altered when quantum tunneling is permitted in the simulation. The introduction of path integrals leads to considerable changes in the thermally averaged molecular geometry, leading to shorter and more centered hydrogen bond linkages. (C) 2007 American Institute of Physics.
|Journal||Journal of Chemical Physics|
|Publication status||Published - 2007|
FingerprintDive into the research topics of 'Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the chloroacetic acid dimer system'. Together they form a unique fingerprint.
- 2 Finished
Engineering and understanding solid state proton migration and transfer
10/11/04 → 31/10/08
The application of new computational methods in chemistry
1/10/00 → 31/03/07
- 1 Participation in conference
British Crystallographic Association Spring Meeting
Carole Morrison (Invited speaker)2007
Activity: Participating in or organising an event types › Participation in conference