| PuC2 气态分子的结构与热力学稳定性研究 |
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| 引用本文： | 李权,卢红. PuC2 气态分子的结构与热力学稳定性研究[J]. 化学物理学报(中文版), 2003, 16(5): 368-370. DOI: 10.1088/1674-0068/16/5/368-370 |
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| 作者姓名： | 李权 卢红 |
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| 作者单位： | 四川师范大学化学系,成都,610066 |
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| 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.
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| 关 键 词： | 分子结构 热力学函数 热力学稳定性 |
Structure and Thermodynamic Stability of PuC2(g) Molecules |
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| Li Quan,Lu Hong. Structure and Thermodynamic Stability of PuC2(g) Molecules[J]. Chinese Journal of Chemical Physics, 2003, 16(5): 368-370. DOI: 10.1088/1674-0068/16/5/368-370 |
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| Authors: | Li Quan Lu Hong |
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| Affiliation: | {{each article.affiliations aff i}} {{if aff.addressEn && aff.addressEn != ""}} {{if aff.label && aff.label != "" && article.affiliations.length != 1}}{{@ aff.label}}.{{/if}}{{@ aff.addressEn}}{{/if}} {{/each}} |
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| 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. |
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| Keywords: | PuC2 |
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