论文部分内容阅读
此文介绍了Ｊ．．ＤｅＢｏｅｒ［１］提出的，一对Ｈ２分子相互作用能量的微扰论一级近似理论全貌．数值计算表明，在晶体氢内属于不同Ｈ２分子的一对Ｈ原子相互作用排斥势，在ｅ＝ｈ＝ｍ＝１原子单位制中可表为如下的指数形式：Φ（ｒ）＝∈ｅ（－ｂｒ）其中势参数∈＝２．３２，ｂ＝１．８５的数值与Ｔｒｕｂｉｃｈｉｎ［２］的取值（∈＝２．１７，ｂ＝１．８１）有明显差别．这里ｒ（以Ｂｏｈｒ半径为单位）表示属于不同Ｈ２分子的一对Ｈ原子间距．势参数的差别将直接影响固氢高压状态方程理论公式的精确度．本文指出从分子内电子波函数的重叠积分对Ｈ２分子间相互作用解的贡献是不可忽略的，考虑到这项作用势参数应为∈＝３．２，ｂ＝１．８５．
This article introduced J. . DeBoer [1] proposed, a pair of H2 molecular interaction energy perturbation on the first order approximation theory picture. Numerical calculations show that the interaction repulsive potential between a pair of H atoms belonging to different H 2 molecules in the crystal hydrogen can be expressed as the following exponential form in the e = h = m = 1 atomic unit system: Φ (r) = εe ( -br) where the potential parameter ∈ = 2.32, the value of b = 1.85 is significantly different from the value of Trubichin [2] (∈ = 2.17, b = 1.81). Here r (in Bohr radii) represents the distance between a pair of H atoms belonging to different H2 molecules. The difference of the potential parameters will directly affect the accuracy of the theoretical formula of the equation of state for the high pressure hydrogen storage. This paper points out that the contribution from the overlap integral of intramolecular electron wave function to the solution of H2 intermolecular interaction can not be neglected. Considering that the potential parameter of this action should be ∈ = 3.2 and b = 1.85.