X-absorption spectra of water within a plane-wave Car-Parrinello molecular dynamics framework
2004 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 121, no 20, 10065-10075 p.Article in journal (Refereed) Submitted
We describe the implementation of a simple technique to simulate core-level spectra within the Car-Parrinello plane-waves molecular dynamics framework. The x-ray absorption (XA) spectra are generated using the transition potential technique with the effect of the core hole included through a specifically developed pseudopotential for the core-excited atom. Despite the lack of 1s core orbitals in the pseudopotential treatment, the required transition moments are accurately calculated without reconstruction of the all-electron orbitals. The method is applied to the oxygen XA spectra of water in its various aggregation states, but it is transferable to any first-row element. The computed spectra are compared favorably with the results from all-electron cluster calculations, as well as with experimental data. The periodicity of the plane-wave technique improves the description of condensed phases. The molecular dynamics simulation enables in principle a proper treatment of thermal effects and dynamical averaging in complex systems.
Place, publisher, year, edition, pages
American Institute of Physics , 2004. Vol. 121, no 20, 10065-10075 p.
X-ray absorption spectra, water, molecular dynamics method, core levels, pseudopotential methods, transition moments, molecular electronic states, APW calculations, spectroscopy computing
IdentifiersURN: urn:nbn:se:su:diva-23408DOI: 10.1063/1.1807821OAI: oai:DiVA.org:su-23408DiVA: diva2:191963
Part of urn:nbn:se:su:diva-2862004-11-172004-11-172010-12-08Bibliographically approved