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Lattice Dynamics and Intermolecular Forces in Organic Molecular Crystals

D. Bougeard ; Institut fur Physikalische und Theoretische Chemie, Universitat Essen, Postfach 103764, D-4300 Essen 1, Federal Republic of Germany

Puni tekst: engleski pdf 11.130 Kb

str. 243-265

preuzimanja: 270



Recent developments in the theory and the application of determination
of intermolecular forces are discussed for the computer simulation of the lattice dynamics of organic molecular crystals. Different atom-atom potentials for carbon, hydrogen, halogens, oxygen and nitrogen are presented. The influences of hydrogen bonds and multipolar forces are illustrated with some examples. Such potentials are applied to glutaric and squaric acid, hexachloroethane, malononitrile and parachlorobenzamide.

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