【摘要】 用密度泛函B3LYP方法研究了UH+ ,UH2 + 和UH3 + 分子离子的势能函数 .UH+ 具有稳定极小点 ,UH2 + 是具有极大和极小的“能量阱”分子离子 ,UH3 + 不能稳定存在 .同时由势能函数导出了UH+ 和UH2 + 的力学性质和光谱数据更多还原

【Abstract】 The theoretical study on UH n+ (n=1, 2, 3) ions using density functi onal method shows that UH + (x 5 Σ) is stable, and UH 3+ (x 5 Σ) ion is unstable. While the potential energy curve of UH 2+ (x 4 Σ) has both minimum and maximum, which is so-called the "energy trapped" molecules. This sort of potential maximum is chiefly due to Co ulomb repulsion. The perturbation effect of ionic charges has been proposed to e xplain why the maximum can exist for diatomic ions. The force constants and spec troscopic data have been worked out from their analytic potential energy functio ns.更多还原