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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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Article information


Submitted
02 Feb 2010
Accepted
21 Jun 2010
First published
16 Aug 2010

Phys. Chem. Chem. Phys., 2010,12, 12024-12039
Article type
Perspective

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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