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Car-Parrinello molecular dynamics simulation of liquid formic acid


Bakó, I; Hutter, J; Pálinkás, G (2006). Car-Parrinello molecular dynamics simulation of liquid formic acid. Journal of Physical Chemistry. A, 110(6):2188-2194.

Abstract

First-principles molecular dynamics has been used to investigate the structural, vibrational, and energetic properties of formic acid, formic acid-formate anion dimers, and liquid formic acid in a periodically repeated box with 32 formic acid molecules. We found that in liquid formic acid the hydrogen-bonded clusters mainly consist of linear branching chains. From our simulation, we got good agreement with the available structural and dynamical data. We also studied the proton transfer in the cis-formic acid-formate anion dimer, and we showed that this proton transfer does not have any potential barrier. The hydrogen bonding statistics as well as the mean lifetime of the hydrogen bonds are analyzed.

First-principles molecular dynamics has been used to investigate the structural, vibrational, and energetic properties of formic acid, formic acid-formate anion dimers, and liquid formic acid in a periodically repeated box with 32 formic acid molecules. We found that in liquid formic acid the hydrogen-bonded clusters mainly consist of linear branching chains. From our simulation, we got good agreement with the available structural and dynamical data. We also studied the proton transfer in the cis-formic acid-formate anion dimer, and we showed that this proton transfer does not have any potential barrier. The hydrogen bonding statistics as well as the mean lifetime of the hydrogen bonds are analyzed.

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7 citations in Web of Science®
9 citations in Scopus®
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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:07 Faculty of Science > Department of Chemistry
Dewey Decimal Classification:540 Chemistry
Language:English
Date:February 2006
Deposited On:23 Mar 2009 18:03
Last Modified:05 Apr 2016 12:26
Publisher:American Chemical Society
ISSN:1089-5639
Publisher DOI:https://doi.org/10.1021/jp0546352
PubMed ID:16466255
Permanent URL: https://doi.org/10.5167/uzh-3166

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