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采用密度泛函理论中B3LYP泛函方法,在6—31G*水平上,对GamPn(m+n≤5)团簇及其阴离子的几何构型和振动光谱性质进行了研究. 在相同水平下计算了GamP-n(m+n≤5)的垂直电离能和GamPn(m+n≤5)的绝热电子亲核势. 结果表明:单线态稳定结构有较高的对称性,二重态的稳定结构对称性相对较低.
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关键词:
- GamPn和GamP-n团簇 /
- 密度泛函理论 /
- 光电子能谱
Using density functional theory associated with the B3LYP method with 6—31G* basis set, we have carried out the optimizing calculations of the geometry, electronic state and vibrational frequency for GamP-n(m+n≤5) clusters, moreover, discussed the vertical detachment energy of GamP-n and the adiabatic electron affinities of GamPn. The results show that the structures with singlet have higher symmetry, while the one with doublet has lower symmetry.
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