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Theoretical simulation of the bandshape and fine structure of the N–H(D) stretching band is presented for
imidazole and its deuterated derivative taking into account adiabatic coupling between the high-
frequency N–H(D) stretching and the low-frequency N
N stretching vibrations, anharmonicity of the
potentials for the low-frequency vibrations in the ground and excited state of the N–H(D) stretching
mode, Fermi resonance between the N–H(D) stretching and the first overtone of the N–H(D) bending
vibrations, and electric anharmonicity. The vibrational potential functions describing N–H and N
N
stretching modes have been obtained from ab initio calculations. The effect of deuteration has been
successfully reproduced by our model calculations. Infrared, far-infrared, Raman and low-frequency
Raman spectra of the polycrystalline imidazole have been recorded. The geometry and experimental
frequencies are compared with the results of harmonic MP2/6-311++G
and anharmonic B3LYP/6-
311++G
calculations.
Car–Parrinello molecular dynamics was used to calculate geometry, power and infrared spectra of
crystalline imidazole. The results were compared with the results of ab initio MP2/6-311++G
static
calculations previously performed for the imidazole dimer. The reconstruction of the
m
N–H
bandshape
obtained by Car–Parrinello molecular dynamics method was compared with the results of quantum
mechanical model of vibrational couplings in hydrogen-bonded dimer and with the experimental data.