Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in water-Reference-Cited by-同舟云学术

Multi-scale theoretical approach to X-ray absorption spectra in disordered systems: an application to the study of Zn(ii) in water

Published:2018 Issue:38 Volume:20 Page:24775-24782
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Stellato Francesco¹²³^ORCID,Calandra Matteo⁴⁵⁶⁷⁸,D'Acapito Francesco⁹¹⁰⁸^ORCID,De Santis Emiliano¹¹²³^ORCID,La Penna Giovanni¹²³¹²¹³^ORCID,Rossi Giancarlo¹²³¹¹²^ORCID,Morante Silvia¹²³¹¹²^ORCID

Affiliation:

1. INFN, Sezione di Roma 2

2. I-00133 Roma

3. Italy

4. Sorbonne Université

5. CNRS, Institut des Nanosciences de Paris

6. UMR7588

7. Paris

8. France

9. CNR-IOM-OGG c/o European Synchrotron Radiation Facility

10. F-38043 Grenoble

11. Dipartimento di Fisica, Università di Roma “Tor Vergata”

12. CNR – Institute for Chemistry of Organometallic Compounds

13. Sesto Fiorentino

Abstract

We develop a multi-scale theoretical approach aimed at calculating from first principles X-ray absorption spectra of liquid solutions and disordered systems.

Funder

Istituto Nazionale per l'Assicurazione Contro Gli Infortuni sul Lavoro

Instituto Nazionale di Fisica Nucleare

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04355H

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2. Zn(H2O)2+6 is very stable among aqua-Zn(II) ions