Repository logo

Infoscience

  • English
  • French
Log In
Logo EPFL, École polytechnique fédérale de Lausanne

Infoscience

  • English
  • French
Log In
  1. Home
  2. Academic and Research Output
  3. Journal articles
  4. Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects
 
research article

Dissecting the hydrogen bond network of water: Charge transfer and nuclear quantum effects

Flór, Mischa  
•
Wilkins, David M.  
•
de la Puente, Miguel
Show more
October 24, 2024
Science

The molecular structure of water is dynamic, with intermolecular hydrogen (H) bond interactions being modified by both electronic charge transfer and nuclear quantum effects (NQEs). Electronic charge transfer and NQEs potentially change under acidic or basic conditions, but such details have not been measured. In this work, we developed correlated vibrational spectroscopy, a symmetry-based method that separates interacting from noninteracting molecules in self- and cross-correlation spectra, giving access to previously inaccessible information. We found that hydroxide (OH−) donated ~8% more negative charge to the H bond network of water, and hydronium (H3O+) accepted ~4% less negative charge from the H bond network of water. Deuterium oxide (D2O) had ~9% more H bonds compared with water (H2O), and acidic solutions displayed more dominant NQEs than basic ones.

  • Details
  • Metrics
Type
research article
DOI
10.1126/science.ads4369
Author(s)
Flór, Mischa  

EPFL

Wilkins, David M.  
de la Puente, Miguel
Laage, Damien
Cassone, Giuseppe
Hassanali, Ali
Roke, Sylvie  

EPFL

Date Issued

2024-10-24

Publisher

American Association for the Advancement of Science

Published in
Science
Volume

386

Issue

6726

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LBP  
FunderFunding(s)Grant NumberGrant URL

Swiss National Science Foundation

200021- 182606-1

European Research Council

R2-tension

951324 - H2020

RelationRelated workURL/DOI

IsSupplementedBy

Data files for the publication "Dissecting the hydrogen bond network of water: charge transfer and nuclear quantum effects"

https://zenodo.org/records/13837182
Available on Infoscience
December 16, 2024
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/242333
Logo EPFL, École polytechnique fédérale de Lausanne
  • Contact
  • infoscience@epfl.ch

  • Follow us on Facebook
  • Follow us on Instagram
  • Follow us on LinkedIn
  • Follow us on X
  • Follow us on Youtube
AccessibilityLegal noticePrivacy policyCookie settingsEnd User AgreementGet helpFeedback

Infoscience is a service managed and provided by the Library and IT Services of EPFL. © EPFL, tous droits réservés