Ab initio calculations of the inversion transitions of cyanamide

cited By 15International audienceAb initio calculations of the inversion transitions of the cyanamide molecule are carried out to calculate inversion frequencies. Using a polarized double-zeta basis set and a double-minimum potential function of the superposed gaussian and harmonic oscillator type, these a priori calculations led to correct analysis and interpretation of the infrared spectroscopic data. © 1982