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Structure and Thermodynamic Stability of PuC2(g) Molecules
Li Quan,Lu Hong
Author NameAffiliationE-mail
Li Quan Chemistry Department, Sichuan Normal University, Chengdu 610066 liquan6688@163.com 
Lu Hong Chemistry Department, Sichuan Normal University, Chengdu 610066  
Abstract:
Based on the RECP for Pu atom and 6-311G*basis sets for C atom, the structure and thermodynamic functions for PuC2(g) have been calculated by theab initiomethod, and the formed thermodynamic functions for PuC2(g)molecules have been calculated by theab initiomethod, and the formed thermodynamic functions for PuC2(g) molecules have beenworked out by the thermodynamic method. The calculation results showthat PuC2(g) molecules have no thermodynamic stability.
Key words:  PuC2, Structure, Thermodynamic functions, Thermodynamic stability
FundProject:
PuC2 气态分子的结构与热力学稳定性研究
李权*,卢红
摘要:
在相对论有效原子实势近似下,用密度泛函B3LYP方法,求得PuC2气态分子的结构与不同温度下的热力学函数.根据热力学原理,计算得到PuC2气态分子在不同温度下的标准生成自由能变均为较大正值,据此说明, PuC2气态分子不具有热力学稳定性.
关键词:  PuC2  分子结构  热力学函数  热力学稳定性
DOI:10.1088/1674-0068/16/5/368-370
分类号: