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Why does the middle band in the absorption spectrum of Ni(H2O)62+ have two maxima?

Myriam Triest, Guillaume Bussière, Hugo Bélisle and
Christian Reber*

Département de chimie, Université de Montréal,
Montréal QC H3C 3J7, Canada

Abstract

The band shape observed for the 3A2g --> 3T1g(3F),1Eg crystal field transitions(1) in the UV-VIS-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 excited state potential energy surfaces, both along the energy and the normal coordinate axes.(2) The model quantitatively reproduces the experimental spectrum between 550 nm and 900 nm and illustrates the important symmetry and bonding information that can be obtained from electronic spectra of transition metal compounds.

The UV-VIS-NIR absorption spectrum of Ni(H2O)62+ and the model for the middle absorption band at time t=0.

Literature Cited

1. Cotton, F. A.; Wilkinson, G., Advanced Inorganic Chemistry, 5th Ed.; J. Wiley (New York), p. 745 (1988).

2. Bussière, G.; Reber, C., J. Amer. Chem. Soc., 120, 6306 (1998).

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