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

Preprint

19 July 2007

preprint
Published by arXiv in arXiv

https://doi.org/10.48550/arXiv.0707.2911

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.

Keywords

DENSITY FUNCTIONAL THEORY
SPECTRUM CALCULATIONS
THEORETICAL MODELING
ABSORPTION SPECTRUM
FULL CORE HOLE
THEORY X
HOLE

All Related Versions

Version 1, 2007-07-19, ArXiv
Published version: Physical Chemistry Chemical Physics, 7 (15), 2854.

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