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Geometrical Configuration of Pu4+ and the Jahn-Teller Effect
Lu Hong,Li Quan*
Author NameAffiliationE-mail
Lu Hong College of life ScienceSichuan Normal UniversityChengdu 610066  
Li Quan* College of ChemistrySichuan Normal UniversityChengdu 610066 liquan6688@163.com 
Abstract:
It demorstrates six stable geometrical configurations of electronic states for Pu4+ using the density functional method B3LYP with relativistic effective core potentials. The most stable electronic state of Pu4+ is of the planar C2v configuration. The Jahn-Teller distortions from the configurations Pu4+(Td) and Pu4+(D4h) exist. The analysis of the relationships among these various geometrical configurations, based on the Jahn-Teller effect, vibronic interaction and the resolution of group representations, is in agreement with the calculated results.
Key words:  Geometrical configuration, Pu4+, Jahn-Teller effect
FundProject:
Pu4+分子离子的几何构型与Jahn-Teller
卢红,李权*
摘要:
在Pu原子的相对论有效原子实势近似下,用密度泛函B3LYP方法对Pu4+分子离子的几何构型及其电子状态进行理论计算,得到了6种稳定的几何构型,其中平面C2V结构最稳定.Td构型不能稳定存在,并详细讨论了Td和D4h构型的Jahn-Teller效应,讨论结果显示它们的各种畸变方式都符合群的分解原理,从而证明Pu4+分子离子的Td和D4h构型存在Jahn-Teller效应.
关键词:  几何构型  Pu4+  Jahn-Teller效应
DOI:10.1088/1674-0068/17/4/411-414
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