物理化学学报 >> 1995, Vol. 11 >> Issue (03): 211-217.doi: 10.3866/PKU.WHXB19950306

研究论文 上一篇    下一篇

AlCn及AlC+n(n=1-4)原子簇的理论研究

李光平, 张华北, 田安民, 鄢国森   

  1. 四川大学化学系|成都 610064
  • 收稿日期:1994-01-11 修回日期:1994-04-06 发布日期:1995-03-15
  • 通讯作者: 田安民

Theoretical Investigation of AlCn and AlC+n n=1-4 Series

Li Guang-Ping, Zhang Hua-Bei, Tian An-Min, Yan Guo-Sen   

  1. Department of Chemistry,Sichuan University,Chengdu 610064, P.R.China
  • Received:1994-01-11 Revised:1994-04-06 Published:1995-03-15
  • Contact: Tian An-Min

摘要:

用ab initio能量解析梯度法,在UHF(RHF)/3-21G水平上优化得到AlCn,AlCn+(n=1~3)的四十三个构型,在RHF(UHF)/3-21G水平上优化得到AlC4,AlC4+的二十六个构型,CISD能量.从能量角度所研究的AlCn,AlCn+(n=1~4)构型中,最稳定的构型均是线性构型,且Al全都在端点上,同文献报导的理论和实验结果相一致.此外,还研究了原子簇的离子化能,原子平均结合能以及原子簇的碎片化通道和碎片化能,并计算了上述最稳定构型的谐振动光谱常数.

关键词: 从头算, 原子簇, 稳定性, 碎片化通道和碎片化能

Abstract:

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.

Key words: Ab initio, Atomic cluster, Stability, Fragmentation channels and energies