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dc.creatorBalabin, Roman M.en_US
dc.date.accessioned2009-07-29T13:02:04Z
dc.date.available2009-07-29T13:02:04Z
dc.date.issued2009en_US
dc.identifier2009-RA-09en_US
dc.identifier.urihttp://hdl.handle.net/1811/38328
dc.descriptionAuthor Institution: Department of Chemistry and Applied Biosciences, ETH Zurich, 8093 Zurich, Switzerlanden_US
dc.description.abstractFormic (methanoic) acid spectral range of 575--1150 cm$^{-1}$ has been studied by gas-phase Raman spectroscopy method. A weak Raman-active vibration of polar (acyclic) HCOOH dimer has been found at 864$\pm$2.1 cm$^{-1}$ and assigned using quantum chemistry data. The temperature-dependence of intensity ratios of Raman lines was used to evaluate the thermodynamic parameters of polar dimer. Its experimental dimerization enthalpy ($\bigtriangleup$H) was found to be -8.6$\pm$0.2 kcal mol$^{-1}$. Entropy of dimerization has been evaluated using theoretical (MP2) Raman scattering activities. Its value ($\bigtriangleup$S) is estimated as -36$\pm$2 cal mol$^{-1}$ K$^{-1}$. The results are compared with the published experimental data and calculations. The presented results can be used for molecular dynamics simulations, hydrogen bond energy estimation, and analysis of CH$_2$O$_2$ vapor density measurements.en_US
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titlePOLAR (ACYCLIC) ISOMER OF FORMIC ACID DIMER: RAMAN SPECTROSCOPY STUDYen_US
dc.typeArticleen_US


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