Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine

Marie-Pierre Habas , Isabelle Baraille (1, 2) , Christiane Larrieu , Max Chaillet

1 IPREM - Institut pluridisciplinaire de recherche sur l'environnement et les matériaux
2 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Ab initio calculations for electronic states of hydrazine are reported. The VUV spectrum is analyzed. The first transitions are all Rydberg transitions and the first valence states are only expected above 10 eV. The first five vertical ionization potentials are reported. The structural properties of the N2H + ion conformers are discussed.

Mots clés: ab initio calculations, electronic state, hydrazine; ionization potential, Rydberg transition

Domaines: Chimie théorique et/ou physique; Chimie analytique; Matériaux

Marie-Pierre Habas, Isabelle Baraille, Christiane Larrieu, Max Chaillet. Ab initio calculation of the electronic spectrum and ionization potentials of hydrazine. Chemical Physics, 1997, 219 (1), pp.63-71. ⟨10.1016/S0301-0104(97)00083-9⟩. ⟨hal-03225294⟩