Simulation of the cooperative motion of atoms in symmetric systems

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• 作者：D. L. Tytik
• 关键词：symmetry region ; computer simulation
• 刊名：Journal of Structural Chemistry
• 出版年：2009
• 出版时间：August, 2009
• 年：2009
• 卷：50
• 期：4
• 页码：680-692
• 全文大小：323.9 KB

文摘

Every crystallographic group has finite sets of conical sections (for planar groups) and second order surfaces (for spatial groups). A geometrical method has been suggested on this basis for modeling and studying the cooperative mobility of atoms in symmetric systems. The method was demonstrated for a 21-atomic cluster (point group T-23). It suggests the construction of a variety of regular point systems, interpreted as sequential stages of the cooperative motion of the atoms of the 21-atomic cluster with preserved inner coordinates (bond lengths and angles) in a narrow range of values.