Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
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.
Cavalleri
Matteo
M
Fysikum, Stockholm University, AlbaNova University Center, S-10691, Stockholm, Sweden.
Odelius
Michael
M
Nordlund
Dennis
D
Nilsson
Anders
A
Pettersson
Lars G M
LG
D005740:Gases; D006860:Hydrogen Bonding; D007053:Ice; D008962:Models, Theoretical; D017785:Photons; D013057:Spectrum Analysis / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods; D013816:Thermodynamics; D014867:Water / Q000737:chemistry*; D014965:X-Rays
D005740:Gases; D007053:Ice; D014867:Water