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arXiv · 0707.2911

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

Matteo Cavalleri·Michael Odelius·Dennis Nordlund·Anders Nilsson·Lars G. M. Pettersson
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Abstract

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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Matteo Cavalleri, Michael Odelius, Dennis Nordlund, Anders Nilsson, Lars G. M. Pettersson. 2007-07-19. Half or full core-hole in density functional theory X-ray absorption spectrum calculations of water?. https://doi.org/10.1039/b505723j

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