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Issue 38, 2010
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Time-dependent density functional theory calculations of the spectroscopy of core electrons

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Abstract

Recent advances in X-ray sources have led to a renaissance in spectroscopic techniques in the X-ray region. These techniques that involve the excitation of core electrons can provide an atom specific probe of electronic structure and provide powerful analytical tools that are used in many fields of research. Theoretical calculations can often play an important role in the analysis and interpretation of experimental spectra. In this perspective, we review recent developments in quantum chemical calculations of X-ray absorption spectra, focusing on the use of time-dependent density functional theory to study core excitations. The practical application of these calculations is illustrated with examples drawn from surface science and bioinorganic chemistry, and the application of these methods to study X-ray emission spectroscopy is explored.

Graphical abstract: Time-dependent density functional theory calculations of the spectroscopy of core electrons

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Publication details

The article was received on 02 Feb 2010, accepted on 21 Jun 2010 and first published on 16 Aug 2010


Article type: Perspective
DOI: 10.1039/C002207A
Citation: Phys. Chem. Chem. Phys., 2010,12, 12024-12039
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    Time-dependent density functional theory calculations of the spectroscopy of core electrons

    N. A. Besley and F. A. Asmuruf, Phys. Chem. Chem. Phys., 2010, 12, 12024
    DOI: 10.1039/C002207A

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