Potential energy function and stability of PuX2+ (X = O, H, N, C)

作者：Li, Q^*; Wang, HY; Jiang, G; Zhu, ZH

来源：Acta Chimica Sinica, 2001, 59(9): 1376-1379.

• molecular ions
• potential energy function
• stability
• density functional theory(DFT)

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.

• 出版日期2001
• 单位四川师范大学