摘要
用密度泛函理论DFT ,在B3LYP/CEP 1 2 1G水平上 ,对 (RXN) 4 (X =C ,Si,Ge ,Sn,Pb ;R =H ,CH3,C(CH3) 3,Si(CH3) 3,C6H5)立方簇合物的几何构型、电子结构、振动光谱和化学键性质进行了研究 .结果表明 ,(RXN) 4 的稳定性较差 ,(XNR) 4 的 5种结构的稳定性顺序为 :(PbNR) 4>(SnNR) 4 >(GeNR) 4 >(SiNR) 4 >(CNR) 4 .
The optimized geometries, infrared spectra and bonding behavior of (XNR) 4(X=C,Si,Ge,Sn,Pb;R=H,CH 3,C(CH 3) 3,Si(CH 3) 3,C 6H 5) cubic clusters and their fragments (XNR) 2 were investigated using B3LYP(DFT) method at compact effective potential (CEP 121G) level for the first time. The results show that the structure of (XNR) 4 is not stable as X=C, the stability of (XNH) 4 is the lowest as R=H. For the same substituent R, the stability of cubic clusters were as following: (PbNR) 4>(SnNR) 4>(GeNR) 4>(SiNR) 4>(CNR) 4.
出处
《山西师范大学学报（自然科学版）》
2003年第1期53-59,共7页
Journal of Shanxi Normal University(Natural Science Edition)
基金
山西省自然科学基金
教育部骨干教师资助计划
山西省留学回国人员基金项目 .
