--- _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' ...