Half or full core hole in density functional theory X-ray absorption spectrum calculations of water?
2005 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 7, no 15, 2854-2858 p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2005. Vol. 7, no 15, 2854-2858 p.
IdentifiersURN: urn:nbn:se:su:diva-23407DOI: 10.1039/b505723jOAI: oai:DiVA.org:su-23407DiVA: diva2:191962
Part of urn:nbn:se:su:diva-2862004-11-172004-11-172010-09-02Bibliographically approved