Car–Parrinello molecular dynamics simulations of infrared spectra of crystalline imidazole

Abstract 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 ν N–H bandshape obtained by CPMD method was compared with the results of quantum mechanical model of vibrational couplings in hydrogen-bonded dimer and with the experimental data.