Ab initio calculations of the inversion transitions of cyanamide

A. Daoudi , Claude Pouchan (1) , H. Sauvaitre

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Ab 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.

Domaines: Chimie théorique et/ou physique

A. Daoudi, Claude Pouchan, H. Sauvaitre. Ab initio calculations of the inversion transitions of cyanamide. Chemical Physics Letters, 1982, 91 (6), pp.477-483. ⟨10.1016/0009-2614(82)83094-7⟩. ⟨hal-01598812⟩