AlCB原子簇的从头算研究

Ab initio Theoretical Study of Mixed Cluster AICB

用ab initio能量解析梯度法,在UHF(RHF)/6-31G水平上优化得到AlCB的11个电子态,并从CISD能量、振动分析、原子平均结合能以及原子簇的碎片化和碎片化能等四方面研究了AICB的稳定性.结果表明,基态是AICB(C_(∞v))的~3∑^+,光谱常数为r_(AlC)=0.1750,r_(BC)=0.1351nm,ω=206.7,799.5,1802.9cm^(-1),T_e=0; 第一激发态是AlCB(C_s)的~1A’,光谱常数为r_(AlC)=0.1916,r_(BC)=0.1315nm,∠AlCB=179.83°,ω=238.5,575.1,1767.5cm^(-1),T_e=2432.84cm^(-1).

By using ab initio and analytic energy gradient method, 11 optimized electronic states of A1CB, AlBC, BAIC 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 A1CB have been investigated based on the vibrational analysis, binding energy and fragmentation energy. The ground state is 3∑+ of A1CB (C∞v, rAlc = 0.1750, rBC = 0.1351nm, ω = 206.7, 799.5, 1802.9cm-1, Te = 0), the second state is 1A' of A1CB (Cs, rAlC = 0.1916, rBC = 0.1315nm, ∠ A1CB = 179.83°, ω= 238.5, 575.1, 1767.5cm-1, Te = 2432.84cm-1). The fragmentations of various states (fragmentation product A1B, A1C, BC diatomic clusters and Al, B, C free atoms) of AlBC, A1CB, BAIC are disscused in detail.