磷原子团簇P_7,P_7^-和P_7^+稳定结构的理论研究  

A THEORETICAL STUDY ON THE STABLE STRUCTURES OF PHOSPHORUS CLUSTERS P_7, P_7^- AND P _7^+

作　　者：宋涛[1] 黄鸯珍[1] 马思渝[1] 

机构地区：[1]北京师范大学化学系,北京100875

出　　处：《北京师范大学学报（自然科学版）》2005年第2期154-157,共4页Journal of Beijing Normal University(Natural Science)

基　　金：北京市自然科学基金资助项目(2042013)

摘　　要：用密度泛函理论的杂化密度泛函方法B3LYP,在AUG -cc- pVDZ水平上对P7, P+7 和P-7 团簇的稳定构型、电子结构和振动光谱等进行了理论研究,并与已有的理论结果做比较.通过对3种团簇稳定构型的局域自旋密度近似SVWN方法和MP2方法在AUG -cc- pVDZ水平上的计算,确证了正确的稳定构型.同时对2种密度泛函方法以及弥散基组的作用进行了比较和讨论.B3LYP method of density functional theory with the AUG-cc-pVDZ basis sets are performed to investigate the stable configurations,the electronic structures and vibrational frequencies of P 7 , P - 7 and P + 7 clusters. The comparison between present results and the previous theoretical computations is made. The stable configurations of present results are confirmed by means of the SVWN and MP2 methods with the AUG-cc-pVDZ basis sets. The discussion and comparison of two DFT methods and some words on diffuse functions are also made.

关 键 词：磷原子团簇 密度泛函理论 结构优化 频率计算 弥散基组 

分 类 号：O641.1[理学—物理化学]