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Jon L. Holmes University of Wisconsin–Madison Madison, WI 53715-1116
Why Does the Middle Band in the Absorption Spectrum of Ni(H2O)62+ Have Two Maxima?
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JCE Internet Material
The full article is available at JCE Internet, http:// jchemed.chem.wisc.edu/JCEWWW/Articles/index.html.
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1. Cotton, F. A.; Wilkinson, G. Advanced Inorganic Chemistry, 5th ed.; Wiley: New York, 1998; p 745. 2. Bussière, G.; Reber, C. J. Am. Chem. Soc. 1998, 120, 6306.
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2 1 0
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A2g →3T2g
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A2g →3T1g(3P)
15 20 25 -1 3 Wavenumber [cm ] x10
30
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17 16 15 14 13
A2g →3T1g(3F),1Eg
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Literature Cited
A2g →3T1g(3F),1Eg
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The band shape observed for the 3A2g → 3T1g(3F),1Eg crystal field transitions (1) in the UV–NIR absorption spectrum of Ni(H2O)62+ is analyzed with a time-dependent theoretical model and visualized in this electronic publication. The importance of fast intersystem crossings is illustrated by our animations, as is the influence of the positions of the excitedstate potential energy surfaces, along both the energy and the normal coordinate axes (2). The model quantitatively reproduces the experimental spectrum between 550 and 900 nm and illustrates the important symmetry and bonding information that can be obtained from electronic spectra of transition metal compounds.
Energy [cm ] x 10
Abstract
Molar Absorptivity ε [M-1cm-1]
Myriam Triest, Guillaume Bussière, Hugo Bélisle, and Christian Reber* Département de Chimie, Université de Montréal, Montréal QC H3C 3J7, Canada; *
[email protected] -0.2
0.0 0.2 0.4 Normal Coordinate [Å]
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The UV–NIR absorption spectrum of Ni(H2O)62+ and the model for the middle absorption band at time t = 0.
Journal of Chemical Education • Vol. 77 No. 5 May 2000 • JChemEd.chem.wisc.edu
