Vibrational spectra of crystalline formic and acetic acid isotopologues by inelastic neutron scattering and numerical simulations

Vibrational spectra of crystalline powder of four isotopologues of formic acid (HCOOH, HCOOD, DCOOH, DCOOD) and of acetic acid (CH 3COOH, CH 3COOD, CD 3COOH, CD 3COOD) were recorded at 20 K by inelastic neutron scattering. These spectra are compared with computed spectra based on harmonic force fiel...

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Bibliographic Details
Published in:Chemical physics 2009-01, Vol.355 (2), p.118-122
Main Authors: Johnson, M.R., Trommsdorff, H.P.
Format: Article
Language:English
Subjects:
Acetic acid
Formic acid
Inelastic neutron scattering
Molecular dynamics
Normal mode calculations
Periodic DFT calculations
Vibrational spectroscopy
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Summary:Vibrational spectra of crystalline powder of four isotopologues of formic acid (HCOOH, HCOOD, DCOOH, DCOOD) and of acetic acid (CH 3COOH, CH 3COOD, CD 3COOH, CD 3COOD) were recorded at 20 K by inelastic neutron scattering. These spectra are compared with computed spectra based on harmonic force fields derived from periodic density functional theory (DFT) calculations. The assignment of all internal vibrations is obvious from the spectral changes under isotopic substitution. Discrepancies between calculation and experiment expose the over evaluation of the strength of the hydrogen bond by these standard DFT calculations.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2008.11.012