从氢原子质子化模型计算H2+的结构参数

陈景

中国工程科学 ›› 2004, Vol. 6 ›› Issue (11) : 29-32.

PDF(2103 KB)
PDF(2103 KB)
中国工程科学 ›› 2004, Vol. 6 ›› Issue (11) : 29-32.
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从氢原子质子化模型计算H2+的结构参数

  • 陈景

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Calculation of H2+ Structural Parameters based on Hydrogen Atomic Protonized Model

  • Chen Jing

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History +

摘要

对氢分子离子提出了氢原子质子化的结构模型,从微观时标和宏观时标分析了H2+中库仑吸引力和两核排斥力的动态平衡,认为氢原子畸变后的电子云在两核中点产生e/8的电荷重心时可以束缚住一个裸质子;据此推导出键长、键能及力常数的计算公式;使用原子单位分别获得Re=2 au,De=0.109 735 au,k=0.109 735 au,与实验测定值及Bishop最精确的计算值惊人地接近。

Abstract

The hydrogen atomic protonized model was introduced in present paper for calculation of H2+ structural parameters. The dynamic equilibrium between Coulomb attraction and inter-nuclei repulsion force was discussed respectively from macro- and micro- time scale, and it is suggested that the charge barycenter, e/8, formed at the midpoint between two nuclei by distortional electron-clouds of hydrogen atoms, could astrict a naked proton. Three formulas deduced from above model for bond-length, bond-energy and force constant of hydrogen molecule ion were Re=2a0, . When atomic-unit used,they are respectively Re= 2au., De=0.109735au. and k=0.109735au.,which are satisfactorily accorded with the experimental values and Bishop's most accurate calculated values (Re= 1.997 735 336au.,De=0.102 375 331au.,k=0.102 896 975au.).

关键词

氢分子离子 / 键长 / 键能 / 力常数

Keywords

hydrogen molecule ion / bond-length / bond-energy / force constant

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陈景. 从氢原子质子化模型计算H2+的结构参数. 中国工程科学. 2004, 6(11): 29-32

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国家自然科学基金资助项目(50374060)
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