Study of analytic potential energy function and stability for PuOn+ with density functional theory

被引：20
|
作者：
Li, Q [1 ]
Liu, XY
Wang, R
Zhu, ZH
Fu, YB
Wang, XL
机构：
[1] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China
[2] Sichuan Normal Univ, Dept Chem, Chengdu 610066, Peoples R China
[3] Southwestern Inst Nucl Phys & Chem, Mianyang 621900, Peoples R China
来源：
CHINESE PHYSICS | 2001年 / 10卷 / 06期
关键词：
PuOn+; molecular ions; potential energy function stability;
D O I：
10.1088/1009-1963/10/6/308
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The theoretical study of PuOn+(n=1,2,3) using a density functional method shows that PuO+(X(6)Sigma (-)) and PuO2+ (X(5)Sigma (-), (7)Sigma (-), (9)Sigma (-)) ions are stable and the PuO3+ ((4)Sigma (+), (6)Sigma (+)) ion is unstable. The analytic potential energy functions of (XC-)-C-6 for PuO+ and X(5)Sigma (-), (7)Sigma (-), (9)Sigma (-) for PuO2+ have been derived, and their force constants and spectroscopic data have been calculated.
引用
收藏
页码：501 / 504
页数：4
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