Pressure-induced change of the stereochemical activity of lone electron pair

淡江大學機構典藏 > 理學院 > 物理學系暨研究所 > 期刊論文 > Item 987654321/27560

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題名:	Pressure-induced change of the stereochemical activity of lone electron pair
作者:	Winkler, Björn;Milman, Victor;Lee, Ming-hsien
貢獻者:	淡江大學物理學系
關鍵詞:	Ab initio calculations;Density functional theory;Gradient approximations;Phase transitions;Physics demonstrations
日期:	1998-04-01
上傳時間:	2009-12-31 10:23:54 (UTC+8)
出版者:	American Institute of Physics
摘要:	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."
關聯:	Journal of chemical physics 108(13), pp.5506-5509
DOI:	10.1063/1.475939
顯示於類別:	[物理學系暨研究所] 期刊論文

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