Analytic Potential Energy Function and Stability for UHn+ (n=1, 2, 3)
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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.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...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...
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Key words:
- molecular ion /
- potentional energy function /
- density function theory
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