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在研究三原子系统HFF和HClCl的基态势能表面的过程中,作者发现可能存在弱结合分子H…FF和H…ClCl。H.Dunning等用极化组态相互作用(POL-CI)的方法计算过同样系统的过渡态的几何大小和活化能。两者的结果是相符合的。但是,前者得到的是一种完全的势能表面,不仅系统HFF、FHF、HClCl和ClHCl的结果是很合理的,而且表明存在上述弱结合分子。该文的势能表面是基于光谱数据,为了考察这种弱结合分子,本文另用量子化学方法计算了这些分子在平衡态附近的行为。
In the study of the ground state potential energy surfaces of the three atomic systems HFF and HClCl, the authors found that there may be weakly binding molecules H ... FF and H ... ClCl. H. Dunning et al. Used the polarization configuration interaction (POL-CI) method to calculate the geometric size and activation energy of transition states of the same system. The result of both is in line. However, the former obtained a completely potential energy surface, not only the results of the system HFF, FHF, HClCl and ClHCl are reasonable, but also indicate the presence of the above weakly binding molecules. In this paper, the potential energy surface is based on the spectral data. In order to investigate the weakly bound molecules, the quantum chemistry method was used to calculate the behavior of these molecules near the equilibrium state.