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

摘要

We analyze the performance of two different core-hole potentials in thetheoretical modeling of XAS of ice, liquid and gas phase water; the use of afull core-hole (FCH) in the calculations, as suggested by Hetenyi et al. [J.Chem. Phys. 120 (18), 8632 (2004)], gives poor agreement with experiment interms of intensity distribution as well as transition energies, while the halfcore hole (HCH) potential, in the case of water, provides a better compromisebetween initial and final state effects, leading to good agreement with theexperimental data.