title: Structure and properties of the Zn(+)-D(2) complex.
abstract: The infrared spectrum of the (66)Zn(+)-D(2) complex is measured in the D-D stretch region (2815-2866 cm(-1)) by detecting Zn(+) photofragments. The spectrum is consistent with the Zn(+)-D(2) 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 A, contracting by 0.02 A 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 Q(0) (1) transition of the free D(2) molecule. Density functional theory calculations are performed to elucidate the molecular bonding in the complex. The current spectroscopic and calculated data for Zn(+)-D(2), together with the previously determined binding energy for Zn(+)-H(2) [1310 cm(-1); P. Weis, et al., J. Phys. Chem. A 101, 2809 (1997)], result in a comprehensive characterization of the Zn(+)-D(2) and Zn(+)-H(2) complexes.
authors.affiliation: School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia.
authors.forename: V
authors.initials: V
authors.lastname: Dryza
authors.forename: E J
authors.initials: EJ
authors.lastname: Bieske
mesh_terms: D003198:Computer Simulation; D003903:Deuterium / Q000737:chemistry*; D008956:Models, Chemical; D013055:Spectrophotometry, Infrared; D015032:Zinc / Q000737:chemistry*
chemical_list: D003903:Deuterium; D015032:Zinc