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Hydrogen bonds and van der Waals forces in ice at ambient and high pressures
- Source :
- Physical Review Letters, Physical Review Letters, 107(18). (2011).
- Publication Year :
- 2011
-
Abstract
- The first principles approaches, density functional theory (DFT) and quantum Monte Carlo, have been used to examine the balance between van der Waals (vdW) forces and hydrogen (H) bonding in ambient and high pressure phases of ice. At higher pressure, the contribution to the lattice energy from vdW increases and that from H bonding decreases, leading vdW to have a substantial effect on the transition pressures between the crystalline ice phases. An important consequence, likely to be of relevance to molecular crystals in general, is that transition pressures obtained from DFT functionals which neglect vdW forces are greatly overestimated.<br />Submitted to Phys. Rev. Lett., 5 pages, 3 figures
- Subjects :
- Materials science
Hydrogen
Quantum Monte Carlo
Ab initio
Physics [G04] [Physical, chemical, mathematical & earth Sciences]
General Physics and Astronomy
Thermodynamics
chemistry.chemical_element
FOS: Physical sciences
Pressure effects
High-pressure phasis
Hydrogen bonds
symbols.namesake
Molecular dynamics
Van der Waals forces
First principles method
Molecular crystals
Pressure
Physics::Atomic and Molecular Clusters
Wave functions
Lattice energy
Condensed Matter - Materials Science
Hydrogen bond
Time varying systems
Transition pressure
Ice
Materials Science (cond-mat.mtrl-sci)
Monte Carlo methods
Hydrogen Bonding
Exchange-correlation functionals
Quantum Monte carlo
High pressure
chemistry
Physique [G04] [Physique, chimie, mathématiques & sciences de la terre]
Models, Chemical
Lattice energies
symbols
Density functional theory
Physical chemistry
Quantum Theory
Van der waals
van der Waals force
Crystalline ice
Monte Carlo Method
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Physical Review Letters, Physical Review Letters, 107(18). (2011).
- Accession number :
- edsair.doi.dedup.....57f305456c96e24cb3a1d49fd17b8533