Structure and properties of the Zn -D2 complex

Abstract

The infrared spectrum of the 66Zn+-D2 complex is measured in the D-D stretch region (2815-2866 cm-1) by detecting Zn+ photofragments. The spectrum is consistent with the Zn+-D2 complex consisting of a slightly distorted D 2 molecule attached to a ground state Zn+ ion in a T-shaped equilibrium configuration. From the rotational constants, the vibrationally averaged intermolecular bond length is deduced to be 2.32 Å, contracting by 0.02 Å upon excitation of the D-D stretch vibrational mode. The band center of the D-D stretch transition is shifted by -154.8 cm-1 from the Q10 transition of the free D2 molecule. Density functional theory calculations are performed to elucidate the molecular bondi..