【摘要】 本文用Monte—Carlo法随机抽取符合热力学分布的边界条件及广义LEPS势,求解哈密顿运动方程,得到H₂/Ni（100）面吸咐及重组脱附的经（?）轨迹一万一千余条,考察并阐明H₂分子的平动、转动及振动能态、分子入射角对吸咐的影响。并在3.5cv时研究了表面H原子重组成分子脱附及原子脱附。本文还求得了在纯净Ni表面上H₂的初始吸附率为0.056,与实验值0.好符合,表明符合热力学分布的随饥抽样模拟的经典轨迹法是研究气体在固体表面吸附动态学的有效方法。更多还原

【Abstract】 Based on the classical trajectory method and Monte—Carlo method with the arbitrary selection of the boundary conditios that wa consistent with the thermod, distribute the dmics for hehaviors of the adsorpuor and recombinational Jesorption in the system H₂/N （100） has been studied. It was interpreted, how the translational vibrational, rotational mation incident angle of molecule H₂ influence on the adsorption. The study on the recombinational desorption shows that the probablity for which atoms H on the surface Ni/（100）recombines to molecule H₂ is very high. In this paper coefficient of the beginning adsorption on the clear surface Ni has been calculated, as 0.059, that is in satisfactory agreement with experimental value 0.06.更多还原