从氢原子质子化模型计算H2+的结构参数

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。

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

The hydrogen atomic protonized model was introduced in present paper for calculation of H_2~+ 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 R_e=2a_0,D_e=1-18Ze/8a_0 and k=1-18Ze/8a~3_0. When atomic-unit used, they are respectively R_e=2au.,D_e=0.109735au. and k=0.109735au., which are satisfactorily accorded with the experimental values and Bishop's most accurate calculated values (R_e=1.997 735 336au.,D_e=0.102 375 331au.,k=0.102 896 975au.).[