Issue 15, 2005

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

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. [B. Hetenyi, F. De Angelis, P. Giamozzi and R. Car, J. Chem. Phys., 2004, 120(18), 8632], 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.

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

Article information

Article type
Communication
Submitted
25 Apr 2005
Accepted
15 Jun 2005
First published
23 Jun 2005

Phys. Chem. Chem. Phys., 2005,7, 2854-2858

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

M. Cavalleri, M. Odelius, D. Nordlund, A. Nilsson and L. G. M. Pettersson, Phys. Chem. Chem. Phys., 2005, 7, 2854 DOI: 10.1039/B505723J

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