STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY
Li Quan (李权)ab, Liu Xiao-ya (刘晓亚)ac, Wang Rong (汪蓉)a, Zhu Zheng-he (朱正和)a, Fu Yi-bei (傅依备)c, Wang Xiao-lin (汪小琳)c
a Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; b Department of Chemistry, Sichuan Normal University, Chengdu 610066, China; c Southwestern Institute of Nuclear Physics and Chemistry, Mianyang 621900, China
AbstractThe theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+ (X6$\Sigma$-) and PuO2+(X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$-) ions are stable, and the PuO3+ (4$\Sigma$+, 6$\Sigma$+) ion is unstable. The analytic potential energy functions of X6$\Sigma$- for PuO+ and X5$\Sigma$-, 7$\Sigma$-, 9$\Sigma$- for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated.
Received: 19 October 2000
Revised: 13 November 2000
Accepted manuscript online:
(Rotation, vibration, and vibration-rotation constants)
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 19974026).
Cite this article:
Li Quan (李权), Liu Xiao-ya (刘晓亚), Wang Rong (汪蓉), Zhu Zheng-he (朱正和), Fu Yi-bei (傅依备), Wang Xiao-lin (汪小琳) STUDY OF ANALYTIC POTENTIAL ENERGY FUNCTION AND STABILITY FOR PuOn+ WITH DENSITY FUNCTIONAL THEORY 2001 Chinese Physics 10 501
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