Calculation of normal vibrations and intra- and intermolecular force constants in crystalline imidazole

Abstract

Couplings between molecular and crystal vibrational modes in imidazole have been investigated and the influence of the hydrogen bond on these modes has been studied. In normal-mode calculations a program has been used which allows all possible couplings between vibrations of the molecules and those of the crystal lattice. In this way molecular modes coupled to lattice vibrations and lattice modes describing predominantly hydrogen-bond vibrations have been isolated.