| 直线型C_nP~-(n=1～11)结构的理论研究; Theoretical Studies of Linear C_nP~-(n=1～11) Cluster Ions | |
| 刘朝阳 ; 黄荣彬 ; 郑兰荪 | |
| 1997-12 | |
| 关键词 | 从头算 CnP- 解离能 稳定性 Ab initio calculation Dissociation energy Stability |
| 英文摘要 | 通讯作者地址: Zheng, LS (通讯作者), Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China 地址: 1. Xiamen Univ, Dept Chem, Xiamen 361005, Peoples R China; [中文文摘]以激光溅射方法产生了一系列含一个磷原子的碳原子簇负离子．针对其在实验中呈现的奇偶变化规律进行了量子化学从头算研究．在HF／6－311G*水平上（对单重态为RHF，多重态为ROHF）优化了直线型CnP-（n=1～11）键长和能量，计算了相邻簇离子的能量差与成簇碳原子的平均结合能及从CnP-分别解离C、C2、C3、P、CP、C2P等6种通道所需的能量．计算发现，n为奇数的CnP-单重态（1Σ）最稳定，而，n为偶数的簇离子则以三重态（3Σ）的能量较低．所计算的CnP-各结构参数均表现出奇偶交替的变化规律，n为奇数的CnP-相对稳定．[英文文摘]A series of carbon cluster anions with a phosphorus atom had been produced in the experiment. Ab initio calculations at the HF/6-311* level were carried out on the cluster ions with linear configuration. The calculated electronic structure, system energy and fragmentation energies of six dissociation channels exhibit odd/even alternation which agrees very well with the experimental observations. According to the calculated results, HOMO of CnP- with odd n is full-filled bonding orbitals, so it is more stable than CnP- with even n, whose HOMO is also doubler degenerated but it is half-filled non-bonding orbitals. The optimized bond lengths of the cluster anions show that C-P bond of CnP- with odd n is triplet. On contrast, the bond of CnP- with even n is singlet, so it is easier to be broken.; 国家杰出青年科学基金 |
| 语种 | 中文 |
| 出版者 | 《高等学校化学学报》编辑部 |
| 内容类型 | 期刊论文 |
| 源URL | [http://dspace.xmu.edu.cn/handle/2288/3439]  |
| 专题 | 化学化工－已发表论文 |
| 推荐引用方式 GB/T 7714 | 刘朝阳,黄荣彬,郑兰荪. 直线型C_nP~-(n=1～11)结构的理论研究, Theoretical Studies of Linear C_nP~-(n=1～11) Cluster Ions[J],1997. |
| APA | 刘朝阳,黄荣彬,&郑兰荪.(1997).直线型C_nP~-(n=1～11)结构的理论研究.. |
| MLA | 刘朝阳,et al."直线型C_nP~-(n=1～11)结构的理论研究".(1997). |
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