Nuclear vibrations in X-ray spectra with a fine-tooth comb

One might remember the post where I have written about nuclear correlation effects showing up in absorption and resonant inelastic X-ray scattering spectra. A few days ago we have published a follow-up article, where this effect is scrutinously dissected:

Sven Karsten,  Sergey I. Bokarev,  Saadullah G. Aziz,  Sergei D. Ivanov, Oliver Kühn A time-correlation function approach to nuclear dynamical effects in X-ray spectroscopy J. Chem. Phys. 146, 224203 (2017).

X-ray nuclear dynamics

In the article, you can find an explicit derivation of the time-domain working expressions, a detailed description of our protocol, loads of formulas and graphs – the whole nine yards. Fans of math should do appreciate Sven’s efforts. Even more important, it represents a critical view of the method and suggests the route how to improve the main pitfalls of classical approximation with moderate effort.

 

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