Publication

Calculations of the phonon dispersion curves of C2H2, OC(ND2)(2), and Na2CO3 from generic force field

Gervais Chapuis
1999
Journal Articles

Abstract

The phonon dispersion curves of cubic acetylene, tetragonal urea, and monoclinic sodium carbonate are calculated from the generic force field using the direct method. The force constants of the dynamical matrix are determined from the forces induced by the displacement of an atom in the simulated supercell. The obtained dispersion curves are displayed along many high-symmetry lines of the Brillouin zone. For sodium carbonate, a soft mode has been found. The dispersion curves of urea fit quite well to the measured phonons. The results show that the force field approach leads to reasonable description of the lattice dynamics of crystals. (C) 1999 American Institute of Physics. [S0021-9606(99)50211-0]. [References: 31]

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https://infoscience.epfl.ch/entities/publication/c2e7e48d-2b18-4ef9-947d-7a1b3c189ca7

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Gervais Chapuis
1999
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/c2e7e48d-2b18-4ef9-947d-7a1b3c189ca7

About this result

Related concepts (32)

Carbonate

A carbonate is a salt of carbonic acid (H2CO3), characterized by the presence of the carbonate ion, a polyatomic ion with the formula . The word carbonate may also refer to a carbonate ester, an organic compound containing the carbonate group . The term is also used as a verb, to describe carbonation: the process of raising the concentrations of carbonate and bicarbonate ions in water to produce carbonated water and other carbonated beverages - either by the addition of carbon dioxide gas under pressure or by dissolving carbonate or bicarbonate salts into the water.

Force field (chemistry)

In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.

Sodium carbonate

Sodium carbonate (also known as washing soda, soda ash and soda crystals) is the inorganic compound with the formula and its various hydrates. All forms are white, odourless, water-soluble salts that yield alkaline solutions in water. Historically, it was extracted from the ashes of plants grown in sodium-rich soils. Because the ashes of these sodium-rich plants were noticeably different from ashes of wood (once used to produce potash), sodium carbonate became known as "soda ash".

Related publications (1)

Calculations of the phonon dispersion curves of C2H2, OC(ND2)(2), and Na2CO3 from generic force field

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