用Muffin－tin方法研究H_2和H_4

THEORETICAL INVESTIGATION OF CLUSTERS H_2 AND H_4 BY THE MUFFIN-TIN METHOD

本文用Ｍｕｆｆｉｎ－ｔｉｎ方法详细研究了氢分子的势能、键长、离解能、电离能和跃迁能等性质，发现上述物理量随参数α的变化具有明显的规律性；其结果和Ｋｏｌｏｓ的精确结果及从头计算的ＳＣＦ结果比较，显示出该法是优于ＳＣＦ的有效方法。为此用它进一步研究Ｈ４的正方形构型，得到的结果和计及组态相互作用的各种精确计算结果都十分符合。

In this article the Muffin-tin method is studied. The potential-energy, equilibrium internuclear distances Re, dissociation energies De, ionization potentials IP and excited energies for the ground-state X1 of molecular H2 have been computed by the above method. The results of this study are better than that of the SCF calculation. The further application to cluster H4 indicates that the Muffin-tin method may be a practical approach to the polyatomic cluster.