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Communication: The highest frequency hydrogen bond vibration and an experimental value for the dissociation energy of formic acid dimer
See supplementary material at http://dx.doi.org/10.1063/1.4704827
for experimental anharmonic dimer fundamentals (S1), band positions observed in this work (S2), FTIR jet spectra of deuterated isotopologues (1S), matrix of measured and assumed hydrogen bond mode anharmonicities (S3), Kp
values from previous vapor density and spectroscopic investigations (S4), and predicted thermodynamic data up to 300 K (S5). [Supplementary Material]
29. M. A. Suhm, Ber. Bunsenges. Phys. Chem. 99, 1159 (1995).
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The highest frequency hydrogen bond fundamental of formic acid dimer, ν24 (Bu), is experimentally located at 264 cm−1. 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 Bu 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 0 = 59.5(5) kJ/mol as the best experimental estimate for the dimer dissociation energy at 0 K. Further improvements have to wait for a more consistent determination of the room temperature equilibrium constant.
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