Ab initio calculations of the inversion vibrational states of NF3 +

Claude Pouchan (1)

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

An ab initio study of the inversion vibrational states of NF3 + was undertaken to calculate inversion frequencies. Based on molecular properties calculated in a polarized double-zeta basis set and utilizing a potential function of the superposed Gaussian and harmonic oscillator type, we report the first interpretation of the vibrational structure in the first PES band of NF3. © 1985.

Domaines: Chimie théorique et/ou physique

Claude Pouchan. Ab initio calculations of the inversion vibrational states of NF3 +. Chemical Physics Letters, 1985, 117 (4), pp.326-330. ⟨10.1016/0009-2614(85)85237-4⟩. ⟨hal-01598801⟩