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Anisotropic valence-->core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]·H2O single crystal: Experimental results and density functional calculations

Bergmann, U. and Bendix, J. and Glatzel, P. and Gray, H. B. and Cramer, S. P. (2002) Anisotropic valence-->core x-ray fluorescence from a [Rh(en)3][Mn(N)(CN)5]·H2O single crystal: Experimental results and density functional calculations. Journal of Chemical Physics, 116 (5). pp. 2011-2015. ISSN 0021-9606. doi:10.1063/1.1419062.

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High resolution x-ray fluorescence spectra have been recorded for emission in different directions from a single crystal of the compound [Rh(en)3][Mn(N)(CN)5]·H2O. The spectra are interpreted by comparison with density functional theory (DFT) electronic structure calculations. The Kbeta[double-prime] line, which is strongly polarized along the Mn–N axis, can be viewed as an N(2s)-->Mn(1s) transition, and the angular dependence is understood within the dipole approximation. The so-called Kbeta2,5 region has numerous contributions but is dominated by Mn(4p) and C(2s)-->Mn(1s) transitions. Transition energy splittings are found in agreement with those of calculated occupied molecular orbitals to within 1 eV. Computed relative transition probabilities reproduce experimentally observed trends.

Item Type:Article
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Bergmann, U.0000-0001-5639-166X
Gray, H. B.0000-0002-7937-7876
Additional Information:©2002 American Institute of Physics. (Received 21 June 2001; accepted 28 September 2001) The authors thank Hal Tompkins and the beamline 10-2 staff at SSRL for assistance in making these experiments possible. This work was supported by the National Institutes of Health Grants No. GM-44380 (S.P.C.), the DOE Office of Biological and Environmental Research (S.P.C.) and the National Science Foundation Grant No. CHE-0078809 (H.B.G.). Portions of this research were carried out at the Stanford Synchrotron Radiation Laboratory, a national user facility operated by Stanford University on behalf of the U.S. Department of Energy, Office of Basic Energy Sciences.
Subject Keywords:rhodium compounds; fluorescence; X-ray emission spectra; density functional theory
Issue or Number:5
Record Number:CaltechAUTHORS:BERjcp02
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:2889
Deposited By: Archive Administrator
Deposited On:04 May 2006
Last Modified:08 Nov 2021 19:51

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