Requirements of first-principles calculations of X-ray absorption spectra of liquid water-Reference-Cited by-同舟云学术

Requirements of first-principles calculations of X-ray absorption spectra of liquid water

Published:2016 Issue:1 Volume:18 Page:566-583
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Fransson Thomas¹²³⁴⁵^ORCID,Zhovtobriukh Iurii⁶⁷⁸⁵,Coriani Sonia⁹¹⁰¹¹¹²¹³,Wikfeldt Kjartan T.⁶⁷⁸⁵¹⁴,Norman Patrick¹²³⁴⁵,Pettersson Lars G. M.⁶⁷⁸⁵

Affiliation:

1. Department of Physics

2. Chemistry and Biology

3. Linköping University

4. SE-581 83 Linköping

5. Sweden

6. Fysikum

7. Stockholm University

8. SE-106 91 Stockholm

9. Dipartimento di Scienze Chimiche e Farmaceutiche

10. Università degli Studi di Trieste

11. I-34127 Trieste

12. Italy

13. Aarhus Institute of Advanced Studies

14. Science Institute

Abstract

Transition-potential and time-dependent density functional theory XAS calculations are presented for water and ice, showing excellent agreement between TDDFT results and experimental spectra.

Funder

Vetenskapsrådet

Knut och Alice Wallenbergs Stiftelse

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C5CP03919C

Reference133 articles.

1. M. F. Chaplin , Water Structure and Science, www1.lsbu.ac.uk/water/index.html

2. The Structure of the First Coordination Shell in Liquid Water

3. Ultrafast X-ray probing of water structure below the homogeneous ice nucleation temperature

4. X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view

5. J. Stöhr , NEXAFS Spectroscopy, Springer, Berlin, 1992

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