Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 5, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1842049
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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. (C) 2005 American Institute of Physics.
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