期刊
JOURNAL OF CHEMICAL PHYSICS
卷 116, 期 5, 页码 2011-2015出版社
AMER INST PHYSICS
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(') 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 Kbeta(2,5) 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. (C) 2002 American Institute of Physics.
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