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    Please use this identifier to cite or link to this item: http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27560


    Title: Pressure-induced change of the stereochemical activity of lone electron pair
    Authors: Winkler, Björn;Milman, Victor;Lee, Ming-hsien
    Contributors: 淡江大學物理學系
    Keywords: Ab initio calculations;Density functional theory;Gradient approximations;Phase transitions;Physics demonstrations
    Date: 1998-04-01
    Issue Date: 2009-12-31 10:23:54 (UTC+8)
    Publisher: American Institute of Physics
    Abstract: Ab initiototal energy calculations based on density functional theory and the generalized gradient approximation in conjunction with a constant pressure minimization algorithm have been used to demonstrate that the pressure-induced phase transition from a rhombohedrally distorted into an ideal cubic structure of CsGeCl3 involves a change in the stereochemical activity of the lone electron pair from "active" to "inert."
    Relation: Journal of chemical physics 108(13), pp.5506-5509
    DOI: 10.1063/1.475939
    Appears in Collections:[物理學系暨研究所] 期刊論文

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