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.
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Bopp P, Jancsó G and Heinzinger K (1983) An Improved Potential for Non-rigid Water Molecules in the Liquid Phase. Chem.Phys.Letters 98, 129
Bopp P, Okada I, Ohtaki H and Heinzinger K (1985) A Molecular Dynamics Study of the Structure of an LiCl-4 H2O Solution. Z.Naturforsch. 40a, 116
Bopp P (1986) A Study of the Vibrational Motions of Water in an Aqueous CaCl2 Solution. Chem. Phys. 106, 205
Carney GD, Curtiss L A Langhoff SR (1976) Improved Potential Function for Bent AB2 Molecules: Water and Ozone. J.Mol.Spectry. 61, 371
Eriksson A Kristiansson O, (1986) personal communication Heinzinger K (1985) Computer Simulations of Aqueous Elektrolyte Solutions. Physica 131B, 196
Jancsó G, Bopp P and Heinzinger K (1984) Molecular Dynamics Study of High Density Liquid Water Using a Modified Central Force Potential. Chem.Phys. 85, 377
Jancsó G, Bopp P Heinzinger K (1986) Molecular Dynamics Simulation of Ionic Hydration. Acta Chim. Hungarica 121, 27
Kleeberg H, Heinje G Luck WAP (1987) Influence of Alkali Cations on the Infrared Spectra of Water Molecules in Aprotic Solvents. J.Phys.Chem., in press
Lie G and Clementi E (1986). Molecular Dynamics Simulation of Liquid Water with an ab initio Flexible Water-Water Interaction Potential. Phys.Rev.A 33, 2679
Luck WAP (1974) Structure of Water and Aqueous Solutions, Verlag Chemie, Physik Verlag, Weinheim FRG
Pálinkás G, Hawlicka E Heinzinger K (1987) A Molecular Dynamics Study of Liquid Methanol with a Flexible Three Site Model, in press
Probst M M, Bopp P, Heinzinger K and Rode B M (1984) The Effect of Ca++ and CI— on the Intramolecular Vibrational Frequencies of Water. Chem.Phys.Letters 106, 317
Probst M M, Radnai T, Heinzinger K, Bopp P and Rode B M (1985) Molecular Dynamics and X-ray Investigation of an Aqueous CaCl2 Solution. J.Phys.Chem. 89, 753
Probst M M, Limtrakul J P and Rode B M (1986) A Study of the Be++-H20 System by Means of Ab Initio Calculations. Chem.Phys.Letters 123, 370
Schiöberg D and Luck WAP (1979) Infrared Studies of Water in Complexes. J.C.S Faraday I 75, 762
Spohr E, Probst M M and Heinzinger K, work in progress
van der Maarel J R C, de Boer H R M W, de Bleijser J, Bedeaux D and Leyte J C (1987) On the Structure and Dynamics of Water in AICI3 from H, D, 17O and 27A1 Nuclear Magnetic Relaxation. J.Chem.Phys. in press
Yamagutchi T, Ohtaki H, Spohr E, Palinkas G, Heinzinger K and Probst M M (1986) Molecular Dynamics and X-ray Diffraction Study of Aqueous Beryllium(II) Chloride Solutions. Z.Naturforsch. 41a, H75
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© 1987 Springer-Verlag Berlin Heidelberg
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Bopp, P. (1987). The Determination of Vibrational Frequencies in H-Bonded Liquids from Molecular Dynamics Simulations. In: Kleeberg, H. (eds) Interactions of Water in Ionic and Nonionic Hydrates. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-72701-6_2
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DOI: https://doi.org/10.1007/978-3-642-72701-6_2
Publisher Name: Springer, Berlin, Heidelberg
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