The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations

  • Philippe Bopp
Conference paper

Abstract

Molecular Dynamics (MD) computer simulations have become an increasingly important method in the field of liquid studies. In these simulations the atoms and molecules of a chemical system are represented by point masses and rigid bodies moving under the influence of their mutual interactions according to the laws of classical mechanics. The primary input to a simulation is of course the set of potentials (usually called the model) describing the microscopic interactions between the particles in the system. Many such models have been developed in recent years, especially for water and other hydrogen bonded systems.

Keywords

Molecular Dynamics Molecular Dynamics Simulation Vibrational Frequency Hydration Water Molecular Dynamics Study 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1987

Authors and Affiliations

  • Philippe Bopp
    • 1
  1. 1.Institut für Physikalische ChemieTechnische Hochschule DarmstadtDarmstadtGermany

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