Potential curves for the ground and excited states of the Na2 molecule up to the (3s+5p) dissociation limit: Results of two different effective potential calculations
Potential curves for the ground and excited states of the Na2 molecule up to the (3s+5p) dissociation limit: Results of two different effective potential calculations
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Na2 分子的基态和激发态达到 (3s 5p) 解离极限的电位曲线：两种不同有效电位计算的结果
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发表时间：
1993
期刊：
影响因子：
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通讯作者：
F. Masnou
中科院分区：
文献类型：
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作者：
S. Magnier;P. Millié;O. Dulieu;F. Masnou
基态和83激发态的Na 2分子的理论计算中提出的两个独立的方法的框架。电子与核的相互作用可以用赝势或模型势来表示，并且在这两种情况下都引入了核极化势。基组包含高斯轨道或双中心广义斯莱特轨道。这两种方法似乎给出了类似的结果，一个是更准确的基态和第一激发态，另一个是更好地适应中间里德堡态。与实验测定的26个态的光谱常数符合得很好，平均偏差为ΔRe=0.05a0，Δωe=0.86 cm-1，ΔDe=57 cm-1.
Theoretical calculations for the ground state and for 83 excited states of the Na2 molecule are presented in the framework of two independent approaches. The electron–core interaction is represented either by a pseudopotential or by a model potential, and a core polarization potential is introduced in both cases. The basis set contains either Gaussian orbitals or two‐center generalized Slater orbitals. The two methods appear to give similar results, one being more accurate for the ground and first excited states, the other being better adapted to the intermediate Rydberg states. A very good agreement is obtained with the experimental spectroscopic constants determined for 26 states, the mean deviation being ΔRe=0.05a0, Δωe=0.86 cm−1, and ΔDe=57 cm−1.