Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?

Details Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water? Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?

2007-07-19

arxiv.org/abs/0707.2911v1

Phys. Chem. Chem. Phys., 15, 2854 (2005)

Physics

Condensed Matter

Soft Condensed Matter

4 pages, 3 figures

Scientific paper

10.1039/b505723j

We analyze the performance of two different core-hole potentials in the theoretical modeling of XAS of ice, liquid and gas phase water; the use of a full core-hole (FCH) in the calculations, as suggested by Hetenyi et al. [J. Chem. Phys. 120 (18), 8632 (2004)], gives poor agreement with experiment in terms of intensity distribution as well as transition energies, while the half core hole (HCH) potential, in the case of water, provides a better compromise between initial and final state effects, leading to good agreement with the experimental data.

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