Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

doi:10.1007/s11467-017-0700-z

Front. Phys.

2018, Vol. 13

Issue (1) : 138204 https://doi.org/10.1007/s11467-017-0700-z

RESEARCH ARTICLE

Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations

Huaze Shen^1,², Mohan Chen², Zhaoru Sun², Limei Xu¹, Enge Wang¹(

), Xifan Wu^2,³(

)

¹. International Centre for Quantum Materials and School of Physics, Peking University, Beijing 100871, China
². Department of Physics, Temple University, Philadelphia, PA 19122, USA
³. Institute for Computational Molecular Science, Temple University, Philadelphia, PA 19122, USA

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Abstract

Based on ab initio molecular dynamics simulations and density functional theory, we performed a systematic theoretical study to elucidate the correlation between the H-bonded environment and Xray emission spectra of liquid water. The spectra generated from excited water molecules embedded in an intact H-bonded environment yield broader spectral peaks and a larger spectral range than the spectra generated from water molecules in a broken H-bonded environment. Such differences are caused by the local electronic structures on the excited water molecules within the core-hole lifetime that evolve differently through the rearrangement of neighboring water molecules in different H-bonded environments.

Keywords water density functional theory ab initio molecular dynamics X-ray emission spectra hydrogen bond core hole

Corresponding Author(s): Enge Wang

Issue Date: 25 September 2017

Cite this article:

Huaze Shen,Mohan Chen,Zhaoru Sun, et al. Signature of the hydrogen-bonded environment of liquid water in X-ray emission spectra from first-principles calculations[J]. Front. Phys. , 2018, 13(1): 138204.

URL:

https://academic.hep.com.cn/fop/EN/10.1007/s11467-017-0700-z
https://academic.hep.com.cn/fop/EN/Y2018/V13/I1/138204

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