O–H Bond Analyzer
Quick check
Model
\( k(E)=\hbar\,\omega^{2}=5.54525\times10^{-5}(\tilde{\nu})^{2}\ \)Model
\( k(E)=k(0)−\frac{∂²p}{∂d²}E \)Model
\( d(E)=d(0)+\frac{E}{k(E)}\frac{∂p}{∂d} \)Model
\( p=p₀+\frac{∂p}{∂d}(d−d₀)+\frac{1}{2}\frac{∂²p}{∂d²}(d−d₀)² \)
- \(k(E)\): force constant of O-H bond
\(k(0)\): force constant of O-H bond in free water molecules
\(\omega\): Raman frequency
\(p_0\): dipole moment of O-H bond in free water molecules
\(d_0\): bond length of O-H bond in free water molecules
\(E\): local electric field at O-H bond
- Parameters: \(k(0)\)=762 N/m; \(d(0)\)=\(d₀\)=0.9570 Å; \(p₀\)=1.5140 D; \(\frac{∂p}{∂d}\)=7.66×10⁻¹⁹ C;
\(\frac{∂²p}{∂d²}\)=2.23×10⁻⁸ C/m.
- The above calculations are based on the model reported
in Nat Commun 16, 3447 (2025)*:
The O–H covalent bond under electrostatic confinement (such as in a hydrogen bond) can be modeled as a charged oscillator in an external electric field, where the field strength represents the strength of electrostatic confinement. The local electric field at the dipole position affects the O–H bond length, vibrational frequency, and dipole moment. Our model establishes the relationship between the O–H stretching frequency and the local electric field, bond length, dipole moment, and overall electrostatic confinement strength, providing a detailed bond analysis of water molecules in confined electrostatic environments.
* If you find this tool useful, we welcome you to cite our work: Ziwei Wang et al. Quantifying hydrogen bonding using electrically tunable nanoconfined water. Nat Commun 16, 3447 (2025). https://doi.org/10.1038/s41467-025-58608-6