【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.更多还原

【Abstract】 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.更多还原