多重散射X_α方法计算Na_3原子簇的探讨

Calculation of the Na_3 cluster by the multiple scattering Xαmethod

从已有的多重散射统计总能量公式出发,我们计算了Na_3原子簇。该原子已用CI-SCF和LSD膺势方法计算过。为了进一步讨论这种方法的应用,我们计算了Na_3原子簇的统计总能量、轨道能量、电离能。借助于这些结果,讨论了这种方法的优缺点。

Based on some assumptions and the multiple scattering Xα method, calculations are carried out for the Na3 cluster which were thoroughly investigated by the CI-SCF and LSD pseudopotential method. The statistical total energy, orbit energy and ioniza-tion energy of the Na3 cluster are reported. Some advantages and limitations of the method are discussed in light of these results.