Universität zu Köln

Sahle, Christoph J., Niskanen, Johannes, Gilmore, Keith ORCID: 0000-0002-9231-3551 and Jahn, Sandro ORCID: 0000-0002-2137-8833 (2018). Exchange-correlation functional dependence of the O 1s excitation spectrum of water. J. Electron Spectrosc. Relat. Phenom., 222. S. 57 - 63. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-2526

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Abstract

We present a study of the sensitivity of the oxygen 1s excitation spectrum to the details of the local atomic structure of liquid water by comparing results from first principles simulations based on ab initio molecular dynamics runs with different exchange and correlation functionals. Even though the local atomic structure predicted by the different simulation runs differ amongst each other, a detailed analysis of the site-by-site calculated spectra always leads to the same correlations between spectral shape and local atomic structure. (C) 2017 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Sahle, Christoph J. UNSPECIFIED UNSPECIFIED UNSPECIFIED Niskanen, Johannes UNSPECIFIED UNSPECIFIED UNSPECIFIED Gilmore, Keith UNSPECIFIED orcid.org/0000-0002-9231-3551 UNSPECIFIED Jahn, Sandro UNSPECIFIED orcid.org/0000-0002-2137-8833 UNSPECIFIED
URN:	urn:nbn:de:hbz:38-204285
DOI:	10.1016/j.elspec.2017.09.003
Journal or Publication Title:	J. Electron Spectrosc. Relat. Phenom.
Volume:	222
Page Range:	S. 57 - 63
Date:	2018
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	1873-2526
Language:	English
Faculty:	Unspecified
Divisions:	Unspecified
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language GENERALIZED GRADIENT APPROXIMATION; MOLECULAR-DYNAMICS SIMULATION; RAY-ABSORPTION SPECTROSCOPY; HYDROGEN-BOND NETWORK; X-RAY; EDGE SPECTRUM; LIQUID WATER; PSEUDOPOTENTIALS; SHELL Multiple languages Spectroscopy Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/20428