引用本文:
刘朝阳, 黄荣彬, 郑兰荪. CnAl-(n=1~11)结构的量子化学从头计算[J]. 物理化学学报,
1997, 13(07): 621-625.
doi:
10.3866/PKU.WHXB19970709
Citation: Liu Zhao-Yang, Huang Rong-Bin, Zheng Lan-Sun. Ab initio Calculation of Linear CnAl-(n=1~11)[J]. Acta Physico-Chimica Sinica, 1997, 13(07): 621-625. doi: 10.3866/PKU.WHXB19970709
Citation: Liu Zhao-Yang, Huang Rong-Bin, Zheng Lan-Sun. Ab initio Calculation of Linear CnAl-(n=1~11)[J]. Acta Physico-Chimica Sinica, 1997, 13(07): 621-625. doi: 10.3866/PKU.WHXB19970709
CnAl-(n=1~11)结构的量子化学从头计算
English
Ab initio Calculation of Linear CnAl-(n=1~11)
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 od 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.
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Key words:
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Cluster
- / CnAl-
- / Ab initio calculation
- / Dissociation energy
- / Stability
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