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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).
Eleven electronic states of AlCB were optimized by ab initio energy analysis gradient method at the level of UHF (RHF) / 6-31G. From the CISD energy, vibration analysis, atomic average binding energy and the fragmentation and fragmentation energy The results show that the ground state is ~ 3Σ ~ + of AICB (C_ (∞v)) with the spectral constants of r_ (AlC) = 0.1750, r_ (BC) = 0.1351 nm and ω = The first excited state is ~ 1A ’of AlCB (C_s), the spectral constants are r_ (AlC) = 0.1916, r_ (BC) = 0.1315 nm, ∠AlCB = 179.83 °, ω = 238.5, 575.1,1767.5 cm -1, T_e = 2432.84 cm -1.