关键词: 电子态, 从头计算法, 振动分析, 结合能, 原子簇, 国家教委高等学校博士学科点专项科研基金, 碎片化和碎片化能

By using ab initio and analytic energy gradient method, 11 optimized electronic states of AlCB, AlBC, BAlC in six geometric configurstions are determined at all electron UHF(RHF)/6-31G^* level, their singles and doubles CI(CISD) energies are also obtained. The stabilities for the states of AlCB have been investigated based on the vibrational analysis, binding energy and fragmentation energy. The fragmentations of various states (fragmentation product AlB, AlC, BC diatomic clusters and Al,B,C free atoms) of AlBC, AlCB, BAlC are disscused in detail.

Key words: ELECTRONIC STATES, AB INITIO CALCULATION, FLUTTER ANALYSIS, BINDING ENERGY