Rotationally resolved infrared spectrum of the Na+-D2 complex: an experimental and theoretical study
RIS ID
56781
Abstract
The infrared spectrum of mass-selected Na+-D2 complexes is recorded in the D-D stretch vibration region (2915-2972 cm−1) by detecting Na+ photofragments resulting from photo-excitation of the complexes. Analysis of the rotationally resolved spectrum confirms a T-shaped equilibrium geometry for the complex and a vibrationally averaged intermolecular bond length of 2.461 Å. The D-D stretch band centre occurs at 2944.04 cm−1, representing a −49.6 cm−1 shift from the Q1(0) transition of the free D2 molecule. Variational rovibrational energy level calculations are performed for Na+-D2 utilising an ab initio potential energy surface developed previously for investigating the Na+-H2 complex [B. L. J. Poad et al., J. Chem. Phys. 129, 184306 (2008)]10.1063/1.3005785. The theoretical approach predicts a dissociation energy for Na+-D2 of 923 cm−1 with respect to the Na++ D2 limit, reproduces the experimental rotational constants to within 1-2%, and gives a simulated spectrum closely matching the experimental infrared spectrum.
Included in
Life Sciences Commons, Physical Sciences and Mathematics Commons, Social and Behavioral Sciences Commons
Publication Details
Poad, B. L., Dryza, V., Klos, J., Buchachenko, A. A. & Bieske, E. J. (2011). Rotationally resolved infrared spectrum of the Na+-D2 complex: an experimental and theoretical study. Journal of Chemical Physics, 134 (21), 214302-1-214302-6.