Solvent effects on molecular and ionic spectra. 4. Photochemistry of Fe[sup 2+](H[sub 2]O)[sub 6] in water revisited. Possible mechanisms for the primary absorption process leading to electron ejection

As the simulation of the structure of ions in solution is not completely straightforward, a number of aspects of the simulation procedure are investigated, concentrating on solvent shift sensitivity. Specifically, we investigate the ultraviolet absorption spectrum of aqueous Fe[sup 2+](H[sub 2]O)[su...

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Bibliographic Details
Published in:Journal of physical chemistry (1952) 1994-10, Vol.98:10
Main Authors: Zeng, J., Craw, J.S., Hush, N.S., Reimers, J.R.
Format: Article
Language:English
Subjects:
400102 > Chemical & Spectral Procedures
661300 > Other Aspects of Physical Science-- (1992-)
ABSORPTION SPECTROSCOPY
CHARGE TRANSPORT
CHEMICAL REACTIONS
CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
COMPILED DATA
COMPLEXES
DATA
DECOMPOSITION
HYDRATES
HYDROGEN COMPOUNDS
INFORMATION
INORGANIC COMPOUNDS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
IRON COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR STRUCTURE
NUMERICAL DATA
OXYGEN COMPOUNDS
PHOTOCHEMICAL REACTIONS
PHOTOLYSIS
SOLVENTS
SPECTRA
SPECTROSCOPY
TRANSITION ELEMENT COMPOUNDS 400500 > Photochemistry
ULTRAVIOLET SPECTRA
WATER
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Summary:As the simulation of the structure of ions in solution is not completely straightforward, a number of aspects of the simulation procedure are investigated, concentrating on solvent shift sensitivity. Specifically, we investigate the ultraviolet absorption spectrum of aqueous Fe[sup 2+](H[sub 2]O)[sub 6]; for centrosymmetric systems such as this, it is found to be most important to correctly represent the structure of the second coordination shell. We consider the energetics and solvent shift of the first three of these processes, concluding that the MLCT band is too high in energy, the d [yields] s band could participate, and the photodetachment band is at the correct energy and intensity to account for all that is (as yet) observed of the absorption band. In general, a rather complicated picture of this process in inorganic complexes emerges. 144 refs., 9 figs., 1 tab.
ISSN:0022-3654
1541-5740
DOI:10.1021/j100094a015