Low Ionization Potentials of Na₄OCN Superalkali Molecules

Iwona Świerszcz (1) , Iwona Anusiewicz (1)

1 Chemistry

The structure and properties of hypermetalated Na₄OCN molecules and their corresponding Na₄OCN⁺ daughter cations were investigated using ab initio methods at the CCSD(T)/6-311+G(3df)//MP2/6-311+G(d) level of theory. Eight neutral Na₄OCN geometrically stable isomers were found to possess similar electronic energies. The vertical ionization potentials (IP) of the Na₄OCN isomeric systems (determined at the OVGF/6-311+G(3df) level) were calculated to span the 4.117-4.640 eV range which allowed to classify the Na₄OCN species as superalkali molecules (the predicted ionization potentials are smaller than the IP of the Na atom, 5.14 eV). The global minimum on the Na₄OCN ground-state neutral potential energy surface was found to correspond to the kite-shaped structure whose vertical IP was estimated to be 4.478 eV.

Mots clés: Physical Sciences

Domaines: Matière Condensée [cond-mat]

Iwona Świerszcz, Iwona Anusiewicz. Low Ionization Potentials of Na₄OCN Superalkali Molecules. Molecular Physics, 2011, pp.1. ⟨10.1080/00268976.2011.587462⟩. ⟨hal-00704674⟩