
从氢原子质子化模型计算H2+的结构参数
陈景
Calculation of H2+ Structural Parameters based on Hydrogen Atomic Protonized Model
Chen Jing
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。
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.).
hydrogen molecule ion / bond-length / bond-energy / force constant
/
〈 |
|
〉 |