引用本文:
李权, 刘晓亚, 高涛, 朱正和, 傅依备, 汪小琳, 孙颖. PuOn+的势能函数的稳定性[J]. 物理化学学报,
2000, 16(11): 987-991.
doi:
10.3866/PKU.WHXB20001106
Citation: Li Quan, Liu Xiao-Ya, Gao Tao, Zhu Zheng-He, Fu Yi-Bei, Wang Xiao-Lin, Sun Ying. Potentional Energy Function and Stability of PuOn+[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 987-991. doi: 10.3866/PKU.WHXB20001106
Citation: Li Quan, Liu Xiao-Ya, Gao Tao, Zhu Zheng-He, Fu Yi-Bei, Wang Xiao-Lin, Sun Ying. Potentional Energy Function and Stability of PuOn+[J]. Acta Physico-Chimica Sinica, 2000, 16(11): 987-991. doi: 10.3866/PKU.WHXB20001106
PuOn+的势能函数的稳定性
摘要:
用密度泛函B3LYP方法对PuOn+（n=1，2，3）分子离子进行了理论研究，结果表明，PuO+PuO2+分子离子能稳定存在，电子状态是Χ6Σ-(PuO+)、Χ5Σ-(PuO2+)、9Σ-(PuO2+)、7Σ-(PuO2+).导出了相应的几何性质、力学性质和光谱数据，PuO3+分子离子不能稳定存在。
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关键词:
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PuOn+
- / 分子离子
- / 势能函数
- / 稳定性
- / 密度泛函理论(DFT)
English
Potentional Energy Function and Stability of PuOn+
Abstract:
Theoretical study on PuOn+(n=1,2,3) using density function theory shows that PuO+ and PuO2+ are stable and PuO3+ unstable.Electronic states are Χ6Σ-(PuO+)、Χ5Σ-(PuO2+)、9Σ-(PuO2+) and 7Σ-(PuO2+),and their force constants and spectroscopin data have been obtained.
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Key words:
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PuOn+
- / Molecular ions
- / Potentional energy function
- / Stability
- / Density function theory(DFT)
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