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Citation: Li Guang-Ping, Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen. Theoretical Investigation of AlC_n and AlC⁺_nn=1-4 Series[J]. Acta Physico-Chimica Sinica, ;1995, 11(03): 211-217. doi: 10.3866/PKU.WHXB19950306 shu

Theoretical Investigation of AlC_n and AlC⁺_nn=1-4 Series

1.
Department of Chemistry,Sichuan University,Chengdu 610064, P.R.China

Received Date: 11 January 1994
Available Online: 15 March 1995

By using ab initio and analytic energy gradients method, 43 optimized electronic states in 11 geometric configurations of AlCn and AlCn+ n=1~3 series are obtained at UHF (RHF)/3-21G level, their singles and doubles CI (CISD) energies are also obtained. 26 optimized electronic states in 7 geometric configurations of AlC4 and AlC4+ are obtained at UHF (RHF)/3-21G. In the point of energy, among those 69 configurations studied of AlCn and AlCn+ series, the most stable are of linear structures, and all the Al atoms are in the terminal. For AlC, AlC+, AlC2, AlC2+, AlC3, AlC3+, AlC4 and AlC4+, the most stable structures are AlCC, AlCC+, AlCCC, AlCCC+, AlCCCC and AlCCCC+ respectively. These results are consistent with theoretical and experimental results reported in references. In addition, harmonic vibrational analysises are performed on the most stable states of AlCn and AlCn+ n=1~4 series, namely AlC, AlCC, AlCCC, AlCCCC, AlC+, AlCC+, AlCCC+, AlCCCC+ by numerical method. Their fragmentation chanels, fragmentation energies and average binding energies are also investigated.
- Ab initio,
- Atomic cluster,
- Stability,
- Fragmentation channels and energies
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Theoretical Investigation of AlC_n and AlC⁺_nn=1-4 Series