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Hydrogen Bond Asymmetric Local Potentials in Compressed Ice
- Source :
- The Journal of Physical Chemistry B. 117:13639-13645
- Publication Year :
- 2013
- Publisher :
- American Chemical Society (ACS), 2013.
-
Abstract
- A combination of the Lagrangian mechanics of oscillators vibration, molecular dynamics decomposition of volume evolution, and Raman spectroscopy of phonon relaxation has enabled us to resolve the asymmetric, local, and short-range potentials pertaining to the hydrogen bond (O:H-O) in compressed ice. Results show that both oxygen atoms in the O:H-O bond shift initially outwardly with respect to the coordination origin (H), lengthening the O-O distance by 0.0136 nm from 0.2597 to 0.2733 nm by Coulomb repulsion between electron pairs on adjacent oxygen atoms. Both oxygen atoms then move toward right along the O:H-O bond by different amounts upon being compressed, approaching identical length of 0.11 nm. The van der Waals potential VL(r) for the O:H noncovalent bond reaches a valley at -0.25 eV, and the lowest exchange VH(r) for the H-O polar-covalent bond is valued at -3.97 eV.
- Subjects :
- chemistry.chemical_classification
Electron pair
Materials science
Hydrogen bond
Phonon
Ice
Relaxation (NMR)
Hydrogen Bonding
Molecular Dynamics Simulation
Molecular physics
Surfaces, Coatings and Films
Molecular dynamics
symbols.namesake
chemistry
Materials Chemistry
symbols
Non-covalent interactions
Physical and Theoretical Chemistry
van der Waals force
Raman spectroscopy
Subjects
Details
- ISSN :
- 15205207 and 15206106
- Volume :
- 117
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry B
- Accession number :
- edsair.doi.dedup.....7965d69755f2ed901415cdcae18c20b8