Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer
Publication: Research - peer-review › Journal article – Annual report year: 2012
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Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer. / Kollipost, F.; Larsen, René Wugt; Domanskaya, A.V.; Nörenberg, M.; Suhm, M.A.
In: Journal of Chemical Physics, Vol. 136, 2012, p. 151101.Publication: Research - peer-review › Journal article – Annual report year: 2012
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TY - JOUR
T1 - Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer
A1 - Kollipost,F.
A1 - Larsen,René Wugt
A1 - Domanskaya,A.V.
A1 - Nörenberg,M.
A1 - Suhm,M.A.
AU - Kollipost,F.
AU - Larsen,René Wugt
AU - Domanskaya,A.V.
AU - Nörenberg,M.
AU - Suhm,M.A.
PB - American Institute of Physics
PY - 2012
Y1 - 2012
N2 - <p>The highest frequency hydrogen bond fundamental of formic acid dimer, ν<sub>24</sub> (B<sub>u</sub>), is experimentally located at 264 cm<sup>−1</sup>. FTIR spectra of this in-plane bending mode of (HCOOH)2 and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B<sub>u</sub> combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain D<sub>0</sub> = 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at <br/> 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.</p>
AB - <p>The highest frequency hydrogen bond fundamental of formic acid dimer, ν<sub>24</sub> (B<sub>u</sub>), is experimentally located at 264 cm<sup>−1</sup>. FTIR spectra of this in-plane bending mode of (HCOOH)2 and band centers of its symmetric D isotopologues (isotopomers) recorded in a supersonic slit jet expansion are presented. Comparison to earlier studies at room temperature reveals the large influence of thermal excitation on the band maximum. Together with three B<sub>u</sub> combination states involving hydrogen bond fundamentals and with recent progress for the Raman-active modes, this brings into reach an accurate statistical thermodynamics treatment of the dimerization process up to room temperature. We obtain D<sub>0</sub> = 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at <br/> 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.</p>
UR - http://jcp.aip.org.globalproxy.cvt.dk/resource/1/jcpsa6/v136/i15/p151101_s1
U2 - 10.1063/1.4704827
DO - 10.1063/1.4704827
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
VL - 136
SP - 151101
ER -