Ab initio Calculation of Linear CnAl- (n=1 similar to 11)
- 化学化工－已发表论文 
Carbon cluster anions with 4 aluminum atom, CnAl-, produced from laser ablation in the previous experiment. In this paper, theoretical studies of them have been carried out employing ab Indio 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 the 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.