Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

Thomas D. Kühne and Rustam Z. Khaliullin ()
Additional contact information
Thomas D. Kühne: Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Staudingerweg 7, 55128 Mainz, Germany.
Rustam Z. Khaliullin: Institute of Physical Chemistry, Johannes Gutenberg University Mainz, Staudingerweg 7, 55128 Mainz, Germany.

Nature Communications, 2013, vol. 4, issue 1, 1-7

Abstract: Abstract Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen-bond network in water. Here we present new insights into the nature of local interactions in water obtained using a novel energy-decomposition method. Our simulations reveal that although a water molecule forms, on average, two strong donor and two strong acceptor bonds, there is a significant asymmetry in the energy of these contacts. We demonstrate that this asymmetry is a result of small instantaneous distortions of hydrogen bonds, which appear as fluctuations on a time scale of hundreds of femtoseconds around the average symmetric structure. Furthermore, we show that the distinct features of the X-ray absorption spectra originate from molecules with high instantaneous asymmetry. Our findings have important implications as they help reconcile the symmetric and asymmetric views on the structure of water.

Date: 2013
References: Add references at CitEc
Citations: View citations in EconPapers (1)

Downloads: (external link)
https://www.nature.com/articles/ncomms2459 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:4:y:2013:i:1:d:10.1038_ncomms2459

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/ncomms2459

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().