關鍵字查詢 | 類別:期刊論文 | | 關鍵字:Pressure-induced change of the stereochemical activity of lone electron pair

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1 86/2 物理系 李明憲 副教授 期刊論文 發佈 Pressure-induced change of the stereochemical activity of lone electron pair , [86-2] :Pressure-induced change of the stereochemical activity of lone electron pair期刊論文Pressure-induced change of the stereochemical activity of lone electron pairWinkler, B.; Milman, V.; Lee, Ming-hsien淡江大學物理學系Ab initio calculations; Density functional theory; Gradient approximations; Phase transitions; Physics demonstrationsAmerican Institute of PhysicsJournal of chemical physics 108(13), pp.5506-5509Ab 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."tku_id: ; 000083026;Made available in DSpace on 2009-12-31T02:23:54Z (GMT). No. of bitstreams: 1 0021-9606_108(13)p5506-5509.pdf: 120580 bytes, checksum: 2a3ca52b009c62f0fc
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