Many-body effects in the X-ray absorption spectra of liquid water

Tang, Fujie; Li, Zhenglu; Zhang, Chunyi; Louie, Steven G.; Car, Roberto; Qiu, Diana Y.; Wu, Xifan

doi:10.1073/pnas.2201258119

Title: Many-body effects in the X-ray absorption spectra of liquid water

Journal Article · 12 May 2022 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.2201258119 · OSTI ID:1867717

^[1]; Li, Zhenglu ^[2]; Zhang, Chunyi ^[1]; Louie, Steven G. ^[2];

^[3]; Qiu, Diana Y. ^[4];

^[1]

Department of Physics, Temple University, Philadelphia, PA 19122
Department of Physics, University of California, Berkeley, CA 94720, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720
Department of Chemistry, Princeton University, Princeton, NJ 08544
Department of Mechanical Engineering and Materials Science, Yale University, New Haven, CT 06520

Significance In X-ray absorption spectroscopy, an electron–hole excitation probes the local atomic environment. The interpretation of the spectra requires challenging theoretical calculations, particularly in a system like liquid water, where quantum many-body effects and molecular disorder play an important role. Recent advances in theory and simulation make possible new calculations that are in good agreement with experiment, without recourse to commonly adopted approximations. Based on these calculations, the three features observed in the experimental spectra are unambiguously attributed to excitonic effects with different characteristic correlation lengths, which are distinctively affected by perturbations of the underlying H-bond structure induced by temperature changes and/or by isotopic substitution. The emerging picture of the water structure is fully consistent with the conventional tetrahedral model.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Princeton University, NJ (United States)

Sponsoring Organization:: National Science Foundation (NSF); US Army Research Laboratory; USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; AC05-00OR22725; SC0019394

OSTI ID:: 1867717

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 20 Vol. 119; ISSN 0027-8424

Publisher:: Proceedings of the National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Many-body effects in the X-ray absorption spectra of liquid water

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