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

Phys Chem Chem Phys. 2005 Aug 7;7(15):2854-8. doi: 10.1039/b505723j. Epub 2005 Jun 23.

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.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Gases
  • Hydrogen Bonding
  • Ice
  • Models, Theoretical
  • Photons
  • Spectrum Analysis / methods*
  • Spectrum Analysis, Raman / methods
  • Thermodynamics
  • Water / chemistry*
  • X-Rays

Substances

  • Gases
  • Ice
  • Water