Theoretical studies on the hydrogen dichloride, HCl –2, ion and radical, HCl2·

Abstract

MO LCAO SCF calculations have been performed to investigate the molecular structure, physical properties and thermodynamic stability of the ioslated hydrogen dichloride ion. For the hydrogen dichloride ion in tetramethylammonium hydrogen dichloride these calculations have been combined with electrostatic lattice energy calculations aimed at investigating the effect of moving the hydrogen atom in the hydrogen dichloride ion on the lattice energy of the crystal. The calculated properties are compared with experimental values, where available, with which they are found to be generally in good agreement. The calculations show that for corresponding Cl—Cl distances to those in the ion, the HCl₂· radical has a potential well which does not show a minimum at proton-chlorine distances longer than the bond length of hydrogen chloride.