| 標題：Pressure-induced change of the stereochemical activity of lone electron pair | |
|---|---|
| 學年 | 86 |
| 學期 | 2 |
| 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 |
| ISSN | 0021-9606;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 | 是 |
| 國別 | 美國 |
| 公開徵稿 | |
| 出版型式 | 紙本;電子版 |
| 相關連結 | |
