引用本文:
李权, 王红艳, 蒋刚, 朱正和. PuX＋(X=H,O,N,C)的结构与势能函数[J]. 物理化学学报,
2001, 17(07): 622-625.
doi:
10.3866/PKU.WHXB20010710
Citation: Li Quan, Wang Hong-Yan, Jiang Gang, Zhu Zheng-He. Structure and Potential Energy Function of PuX＋(X=O,H,N,C)[J]. Acta Physico-Chimica Sinica, 2001, 17(07): 622-625. doi: 10.3866/PKU.WHXB20010710
Citation: Li Quan, Wang Hong-Yan, Jiang Gang, Zhu Zheng-He. Structure and Potential Energy Function of PuX＋(X=O,H,N,C)[J]. Acta Physico-Chimica Sinica, 2001, 17(07): 622-625. doi: 10.3866/PKU.WHXB20010710
PuX＋(X=H,O,N,C)的结构与势能函数
摘要:
用密度泛函B3LYP方法对PuX＋(X=H，O，N，C)分子离子体系进行了理论研究.结果表 明，这些分子离子的基态电子状态分别是X 7Σ-(PuH＋)、X 6Σ-(PuO＋)、X 5Σ＋(P uN＋)和X 8Σ-(PuC＋)；势能函数为Murrell-Sorbie势函数.并得到了相应的几何性质、 力学性质和光谱数据.
English
Structure and Potential Energy Function of PuX＋(X=O,H,N,C)
Abstract:
The theoretical study on PuX＋(X=O,H,N,C) using density functional met hod(B3LYP) shows that PuO＋、PuH＋、PuN＋ and PuC＋ can be stable. Ground electr onic states are X 6Σ-(PuO＋)、X 7Σ-(PuH＋)、
X 5Σ＋(PuN＋) and X 8Σ-(PuC＋) respectively,and their potential energy functi ons are in well agreement with the Murrell-Sorbie function,their force constant s and spectroscopic data have been obtained.
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