引用本文:
Guang Ping LI, An Min TIAN, Guo Sen YAN. AB INTIO THEORETICAL STUDY OF MIXED CLUSTER AICB[J]. Chinese Chemical Letters,
1994, 5(6): 507-510.
Citation: Guang Ping LI, An Min TIAN, Guo Sen YAN. AB INTIO THEORETICAL STUDY OF MIXED CLUSTER AICB[J]. Chinese Chemical Letters, 1994, 5(6): 507-510.
Citation: Guang Ping LI, An Min TIAN, Guo Sen YAN. AB INTIO THEORETICAL STUDY OF MIXED CLUSTER AICB[J]. Chinese Chemical Letters, 1994, 5(6): 507-510.
AB INTIO THEORETICAL STUDY OF MIXED CLUSTER AICB
摘要:
By use of ab initio and analytic energy gradient method, twelve optimized electronic states of AlCB, AlBC, BAlC 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 stabilities for the states of AlCB have been investigated based on the vibrational analysis,binding energy and fragmentation energy.The ground state is 3∑+ of AlCB (C∞, rAlC=1.7497, rBC=1.3511 Å ω=206.7,799.5,1802.9 cm-1, T■=0), the second state is 1A' of AlCB (Cs,rAlC=1.9162,rBC=1.3154 Å,∠ AlCB=179.8307°, ω=238.5,575.1,1767.5cm-1, T■=2432.84 cm-1).The fragmentations of various states (fragmentation products are AlB,AlC, BC diatomic clusters and Al, B, C free atoms) of AlBC, AlCB, BAlC are discussed in detail.
English
AB INTIO THEORETICAL STUDY OF MIXED CLUSTER AICB
Abstract:
By use of ab initio and analytic energy gradient method, twelve optimized electronic states of AlCB, AlBC, BAlC 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 stabilities for the states of AlCB have been investigated based on the vibrational analysis,binding energy and fragmentation energy.The ground state is 3∑+ of AlCB (C∞, rAlC=1.7497, rBC=1.3511 Å ω=206.7,799.5,1802.9 cm-1, T■=0), the second state is 1A' of AlCB (Cs,rAlC=1.9162,rBC=1.3154 Å,∠ AlCB=179.8307°, ω=238.5,575.1,1767.5cm-1, T■=2432.84 cm-1).The fragmentations of various states (fragmentation products are AlB,AlC, BC diatomic clusters and Al, B, C free atoms) of AlBC, AlCB, BAlC are discussed in detail.
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