Self-terms of intermolecular force constants

Name: Self-terms of intermolecular force constants
Creator: C. Scheringer
Keywords: 0103 physical sciences, 01 natural sciences

descriptionPublicationkeyboard_double_arrow_right Article 01 May 1974Publisher:International Union of Crystallography (IUCr)Journal:Acta Crystallographica Section A, volume 30, pages 359-363 (issn: 0567-7394,

Authors: C. Scheringer;

doi: 10.1107/s0567739474000829

Self-terms of intermolecular force constants

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Abstract

The self-terms of the intermolecular force constants are derived by employing the condition of translation invariance. The self-terms thus obtained ensure that the dynamical matrices of the crystal are always Hermitian. The role of the condition of rotation invariance is discussed. The expressions for the self-terms differ in part from those published by Dolling, Pawley & Powell [Proc. Roy. Soc. (1973). A333, 363-384]. The conditions under which the self-terms of these authors are identical with the present ones are discussed.

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