By uae of ab initio and analytic energy gradient method, twelve optimized electronic states of AICB,AIBC, BAIC in six geometric configurations are determined at all electron UHF(RHF) /6-31G level, their singles and do...By uae of ab initio and analytic energy gradient method, twelve optimized electronic states of AICB,AIBC, BAIC in six geometric configurations are determined at all electron UHF(RHF) /6-31G level, their singles and doubles CI (CISD) energies are also obtained. The Stabillties for the atates of AICB have been investigated based on the vibrational analysis. binding energy and fragmentation energy. The ground state is 3∑+ of AICB (C∞. TAIC= 1.7497.,TBC=1.3511 A = 206.7, 799.5, 1802.9 cm-1, T=0), the second state is 1A' of AICB (Cs,TAIC=1.9162, TBC = 1.3154 A, ∠AICB=179。8307, =238.5, 575. 1,1767. 5.cm-1, T =2432.84 cm-1). The fragmentations of vallous States (fragmentation products are AIB,AIC, BC diatomic clusters. and Al, B, C free atoms) of AIBC, AICB. BAIC are discussed in detail.展开更多
文摘By uae of ab initio and analytic energy gradient method, twelve optimized electronic states of AICB,AIBC, BAIC in six geometric configurations are determined at all electron UHF(RHF) /6-31G level, their singles and doubles CI (CISD) energies are also obtained. The Stabillties for the atates of AICB have been investigated based on the vibrational analysis. binding energy and fragmentation energy. The ground state is 3∑+ of AICB (C∞. TAIC= 1.7497.,TBC=1.3511 A = 206.7, 799.5, 1802.9 cm-1, T=0), the second state is 1A' of AICB (Cs,TAIC=1.9162, TBC = 1.3154 A, ∠AICB=179。8307, =238.5, 575. 1,1767. 5.cm-1, T =2432.84 cm-1). The fragmentations of vallous States (fragmentation products are AIB,AIC, BC diatomic clusters. and Al, B, C free atoms) of AIBC, AICB. BAIC are discussed in detail.
