---
_id: '13225'
abstract:
- lang: eng
  text: Abstract The effect of extending the O−H bond length(s) in water on the hydrogen-bonding
    strength has been investigated using static ab initio molecular orbital calculations.
    The “polar flattening” effect that causes a slight σ-hole to form on hydrogen
    atoms is strengthened when the bond is stretched, so that the σ-hole becomes more
    positive and hydrogen bonding stronger. In opposition to this electronic effect,
    path-integral ab initio molecular-dynamics simulations show that the nuclear quantum
    effect weakens the hydrogen bond in the water dimer. Thus, static electronic effects
    strengthen the hydrogen bond in H2O relative to D2O, whereas nuclear quantum effects
    weaken it. These quantum fluctuations are stronger for the water dimer than in
    bulk water.
author:
- first_name: Timothy
  full_name: Clark, Timothy
  last_name: Clark
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects
    on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>. 2019;20(0):1-6. doi:<a
    href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>
  apa: Clark, T., Heske, J. J., &#38; Kühne, T. (2019). Opposing Electronic and Nuclear
    Quantum Effects on Hydrogen Bonds in H2O and D2O. <i>ChemPhysChem</i>, <i>20</i>(0),
    1–6. <a href="https://doi.org/10.1002/cphc.201900839">https://doi.org/10.1002/cphc.201900839</a>
  bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear
    Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={<a href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>},
    number={0}, journal={ChemPhysChem}, author={Clark, Timothy and Heske, Julian Joachim
    and Kühne, Thomas}, year={2019}, pages={1–6} }'
  chicago: 'Clark, Timothy, Julian Joachim Heske, and Thomas Kühne. “Opposing Electronic
    and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>
    20, no. 0 (2019): 1–6. <a href="https://doi.org/10.1002/cphc.201900839">https://doi.org/10.1002/cphc.201900839</a>.'
  ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum
    Effects on Hydrogen Bonds in H2O and D2O,” <i>ChemPhysChem</i>, vol. 20, no. 0,
    pp. 1–6, 2019.
  mla: Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on
    Hydrogen Bonds in H2O and D2O.” <i>ChemPhysChem</i>, vol. 20, no. 0, 2019, pp.
    1–6, doi:<a href="https://doi.org/10.1002/cphc.201900839">10.1002/cphc.201900839</a>.
  short: T. Clark, J.J. Heske, T. Kühne, ChemPhysChem 20 (2019) 1–6.
date_created: 2019-09-13T13:41:57Z
date_updated: 2022-01-06T06:51:31Z
department:
- _id: '304'
doi: 10.1002/cphc.201900839
intvolume: '        20'
issue: '0'
keyword:
- ab initio calculations
- bond theory
- hydrogen bonds
- isotope effects
- solvent effects
language:
- iso: eng
page: 1-6
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: ChemPhysChem
publication_status: published
status: public
title: Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and
  D2O
type: journal_article
user_id: '71692'
volume: 20
year: '2019'
...