Ab initio study of zinc chloride dication ZnCl2 in the gas phase

Abstract

Our high-level ab initio calculations show that the ZnCl2+ ground state of 2P symmetry is metastable with a bond length of 2.242 Å, an effective dissociation energy of 1.66 eV, and an adiabatic double ionization energy of ZnCl of 26.11 eV. Potential energy curves for 18 K + S states and ten X states of ZnCl2+ are presented as well as the associated spectroscopic constants.

Tunneling lifetimes, spin-orbit induced predissociation lifetimes and radiative lifetimes for the vibrational levels in the low-lying electronic states of ZnCl2+ are determined and the metastability of the dication is discussed.

Keywords

• Zinc chloride
• Metastable state
• Ab initio calculations
• Molecular dication
• Electronic structure