Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer.
The targeted molecular dynamics method, making possible the study of rare events, has been assessed in the framework of Car-Parrinello ab initio molecular dynamics. As a test case, we have studied the staggered-eclipsed rotation of ethane. The technique has subsequently been applied to investigate the nature of double proton transfer in formic acid dimer. The latter is found to follow a concerted transfer mechanism involving an essentially planar transition state. A "funnel-like region" of the potential energy surface is identified, where floppy intermolecular modes stiffen upon approaching the transition state.
Markwick
Phineus R L
PR
European Molecular Biology Laboratory, Meyerhofstrasse 1, Heidelberg 69117, Germany. markwick@embl.de
Doltsinis
Nikos L
NL
Marx
Dominik
D