PuX^2＋（X=O,H,N,C）分子离子的势能函数与稳定性  

Potential Energy Function and Stability of PuX2 + (X = O, H, N, C)

作　　者：李权[1] 王红艳[2] 蒋刚[2] 朱正和[2] 

机构地区：[1]四川师范大学化学系, [2]四川大学原子与分子物理所,

出　　处：《化学学报》2001年第9期1376-1379,共4页Acta Chimica Sinica

基　　金：国家自然科学基金，四川省教育厅资助项目

摘　　要：用密度泛函B3LYP方法对PuX2+(X=O,H,N,C)分子离子进行了理论研究,结果表明:PuO2+,PuH2+,PuN2+和PuC2+分子离子能稳定存在,基态电子状态是X5∑-(PuO2+),X8∑-(PuH2+),X4∑+(PuN2+)和X9∑-(PuC2+),势能函数为Murrell-Sorbie势函数,并导出了相应的几何性质,力学性质和光谱数据.The results of the theoretical study on PuX2+ (X = O, H, N, C) using density functional method (B3LYP) show that PuO2+ PuH2+, PuN2+ and PuC2+ can be stable. Ground electronic states are X(5)Sigma (-)(PuO2+), X(8)Sigma (-) (PuH2+) X(4)Sigma (+) (PuN2+) and X(9)Sigma (-) (PuC2+), and their potential energy functions are in good agreement with the Murrell - Sorbie function, and their force constants and spectroscopic data have been worked out.

关 键 词：分子离子 势能函数 稳定性 密度泛函理论 离解极限 PuX^2+ 从头算 电子状态 

分 类 号：O641.121[理学—物理化学]