title: Targeted Car-Parrinello molecular dynamics: elucidating double proton transfer in formic acid dimer.
abstract: 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.
authors.affiliation: European Molecular Biology Laboratory, Meyerhofstrasse 1, Heidelberg 69117, Germany. markwick@embl.de
authors.forename: Phineus R L
authors.initials: PR
authors.lastname: Markwick
authors.forename: Nikos L
authors.initials: NL
authors.lastname: Doltsinis
authors.forename: Dominik
authors.initials: D
authors.lastname: Marx