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arXiv 2004.12077physics.atom-phphysics.chem-ph
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用类氢波函数模拟两原子间的相互作用能

Modeling the potential interaction energy of two atoms with hydrogen-like wave functions

Vladimir. P. Koshcheev, Dmitry. A. Morgun, Yuriy. N. Shtanov

摘要:

原子与原子相互作用的势能的傅立叶分量表示为原子形状因子的四次多项式。对类氢波函数近似下的原子形状因子进行了数值计算。结果表明,考虑泡利原理导致两个局部势阱,这是由一个势垒分开。结果表明,该模型在势阱深度上与实验结果符合较好,但势阱的位置和宽度与双原子铍分子(二聚体)的实验结果不同。结果表明,两个铍原子的进一步接近导致一个新的潜在的最低,这是不能在文献中找到的。

英文摘要:

The Fourier component of the potential energy of interaction of an atom with an atom is represented as a polynomial of the fourth degree from the atomic form factor. A numerical calculation was performed for the atomic form factor in the approximation of hydrogen-like wave functions. It is shown that taking the Pauli principle into account leads to two local potential wells, which are separated by a potential barrier. It was shown that this model gives satisfactory agreement with the experiment in the depth of the potential well, but its position and width differ from the results of the experiment with a diatomic beryllium molecule (dimer). It is shown that the further approach of two beryllium atoms leads to a new potential minimum, which could not be found in the literature.

机构、总结、中文摘要均由AI分析而来,可能存在错误,请以论文正文为准。

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