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用abinitio能量解析梯度法，在UHF（RHF）／3－21G水平上优化得到AlCn，AlCn+（n＝1～3）的四十三个构型，在RHF（UHF）／3－21G水平上优化得到AlC4，AlC4+的二十六个构型，CISD能量．从能量角度所研究的AlCn，AlCn+（n=1～4）构型中，最稳定的构型均是线性构型，且Al全都在端点上，同文献报导的理论和实验结果相一致．此外，还研究了原子簇的离子化能，原子平均结合能以及原子簇的碎片化通道和碎片化能，并计算了上述最稳定构型的谐振动光谱常数．
Using abinitio energy-analytical gradient method, forty-three configurations of AlCn and AlCn + (n = 1-3) were optimized at the UHF (RHF) / 3-21G level and optimized at the RHF (UHF) / 3-21G level Twenty-six configurations of AlC4 and AlC4 + were obtained with CISD energy. The most stable configurations of AlCn and AlCn + (n = 1 ~ 4) from the energetic point of view are all linear configurations, and Al are all at the end points, which are consistent with the theoretical and experimental results reported in the literature. In addition, the ionization energies, mean binding energies and atomic fragmentation channels and fragmentation energies of clusters have also been studied. The resonant vibrational spectral constants of the most stable configurations have also been calculated.