The electronic spectrum of cryogenic ruthenium-tris-bipyridine dications in vacuo

Journal Article · Thu Jul 14 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4955262· OSTI ID:22675967

Xu, Shuang ^[1]; Smith, James E. T.

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1. JILA and Department of Physics, University of Colorado, Boulder, Colorado 80309-0440 (United States)

We report the electronic spectrum of the prototypical ruthenium coordination complex Ru(bpy){sub 3}{sup 2+} (bpy = 2, 2′-bipyridine) by messenger tagging with N{sub 2} in a cryogenic ion trap and photodissociation spectroscopy of mass selected Ru(bpy){sub 3}{sup 2+} ⋅ N{sub 2} ions. We observe individual electronic bands and groups of bands with unprecedented detail, particularly in the usually unresolved metal-to-ligand charge transfer region of the spectrum. By comparing our experimental results with time-dependent density functional theory, both with and without spin-orbit interaction [Heully et al., J. Chem. Phys. 131, 184308 (2009)], we are able to assign the spectrum of the isolated ion.

• OSTI ID: 22675967
• Journal Information: Journal of Chemical Physics, Vol. 145, Issue 2; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
CRYOGENICS
DENSITY FUNCTIONAL METHOD
ELECTRON SPECTRA
EXPERIMENTAL DATA
IONS
L-S COUPLING
RUTHENIUM COMPLEXES
TIME DEPENDENCE