---
_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. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
apa: Clark, T., Heske, J. J., & Kühne, T. (2019). Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem, 20(0),
1–6. https://doi.org/10.1002/cphc.201900839
bibtex: '@article{Clark_Heske_Kühne_2019, title={Opposing Electronic and Nuclear
Quantum Effects on Hydrogen Bonds in H2O and D2O}, volume={20}, DOI={10.1002/cphc.201900839},
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.” ChemPhysChem
20, no. 0 (2019): 1–6. https://doi.org/10.1002/cphc.201900839.'
ieee: T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum
Effects on Hydrogen Bonds in H2O and D2O,” ChemPhysChem, 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.” ChemPhysChem, vol. 20, no. 0, 2019, pp.
1–6, doi:10.1002/cphc.201900839.
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'
...