物理化学学报 >> 1997, Vol. 13 >> Issue (07): 621-625.doi: 10.3866/PKU.WHXB19970709

研究论文 上一篇    下一篇

CnAl-(n=1~11)结构的量子化学从头计算

刘朝阳,黄荣彬,郑兰荪   

  1. 厦门大学化学系,固体表面物理化学国家重点实验室,厦门 361005
  • 收稿日期:1996-12-11 修回日期:1997-03-04 发布日期:1997-07-15

Ab initio Calculation of Linear CnAl-(n=1~11)

Liu Zhao-Yang,Huang Rong-Bin,Zheng Lan-Sun   

  1. State Key Laboratory for Physical Chemistry of Solid Surface,Department of Chemistry,Xiamen University,Xiamen 361005
  • Received:1996-12-11 Revised:1997-03-04 Published:1997-07-15

摘要:

在RHF/ROHF 6-311G*水平上,优化了直链构型CnAl-(n=1~11)的几何参数,计算了体系的能量以及它们失去C,C2,C3,Al,CA1,C2Al等六种解离方式的解离能,并与CnP-的计算结果加以对比.计算结果证实了我们以往的实验观察,即CnAl-的结构稳定性具有奇偶交替的变化规律,其中n为偶数的簇离子相对比较稳定.还根据对计算结果的分析,探讨了CnAl-的其它结构特性.

关键词: 原子簇, CnAl-, 从头计算, 解离能, 稳定性

Abstract:

Carbon cluster anions with an aluminum atom, CnAl-, were produced from laser ablation in the previous experiment. In this paper, theoretical studies of them have been carried out employing ah initio calculation at the RHF/6-311* level (ROHF for open shell species). Based on the optimized bond lengths, electronic configuration, total energy and fragmentation energy of six dissociation channels have been calculated and compared with the results of CnP-. The calculated results are in good agreement with tile experimental observation that CnAl- with even n is more stable than those with odd n. According to the calculations, C-Al bond of CnAl- with even n and C- C bond of those with odd n are the weakest bonds of the species.

Key words: Cluster, CnAl-, Ab initio calculation, Dissociation energy, Stability