摘要
在RHF／ROHF6－311G*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为偶数的族离子相对比较稳定．还根据对计算结果的分析，探讨了CnAl－的其它结构特性．
Carbon cluster anions with an aluminum atom, CnAl-, were produced from laserablation in the previous experiment. In this paper, theoretical studies of them have been carriedout employing ah initio calculation at the RHF/6-311* level (ROHF for open shell species). Basedon the optimized bond lengths, electronic configuration, total energy and fragmentation ellergyof sir dissociation channels have beed calculated and compared with the results of CnP-. Thecalculated results are in good agreeinent with tile experimental observation that C.Al- with evenn is more stable than those with odd n. According to the calculations C-Al bond of CnAl- witheven n and C- C bond of those with odd n are tile weakest bonds of the species.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
1997年第7期621-625,共5页
Acta Physico-Chimica Sinica
基金
国家杰出青年科学基金
国家教委跨世纪人才基金
关键词
原子簇
碳原子簇
铝
解离能
稳定性
从头算
Cluster, C_nAl^-, Ab, initio calculation, Dissociation energy, Stability
