教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Pressure-induced change of the stereochemical activity of lone electron pair
學年
學期
出版(發表)日期1998/04/01
作品名稱Pressure-induced change of the stereochemical activity of lone electron pair
作品名稱(其他語言)
著者Winkler, B.; Milman, V.; Lee, Ming-hsien
單位淡江大學物理學系
出版者American Institute of Physics
著錄名稱、卷期、頁數Journal of chemical physics 108(13), pp.5506-5509
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."
關鍵字Ab initio calculations; Density functional theory; Gradient approximations; Phase transitions; Physics demonstrations
語言英文
ISSN0021-9606;1520-9032;1089-7690
期刊性質國外
收錄於
產學合作
通訊作者
審稿制度
國別美國
公開徵稿
出版型式紙本;電子版
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