摘要
在相对论有效原子实势(RECP)近似下,用Gaussian98程序和密度泛函方法(B3LYP/LANL2DZ)对PdnPt(n=1-4)小团簇的各种几何构型进行全优化计算,得到它们的基态结构。结果表明,PdPt的基电子态是3Σu+,Pd2Pt的基态结构为具有C2V构形的等腰三角形,其对应的电子态为3B2。Pd3Pt的基态结构为具有Cs对称性的三棱锥结构,其电子态为3A"。Pd4Pt的基态结构为具有C4V对称性的四棱锥结构,基电子态为3B1。最后本文还计算了团簇最高占据轨道(HOMO)与最底空轨道(LUMO)之间的能级间隙(HLG),讨论了基态结构的垂直电离势(IP)和电子亲和能(EA)。
The possible geometrical and electronic structures of the PdnPt（n=1-4）clusters are optimized by density functional theory（DFT）method with relativistic effective core potential（RECP）using Gaussian 98 code with the LANL2DZ basis set.The results obtained indicate that the ground state is 3Σ＋u for PdPt.The ground state configuration of Pd2Pt cluster is triangle with C2v symmetry in the 3B2 electronic state.Pd3Pt with Cs symmetry and the ground electric state is 3A″.The present calculations for Pd4Pt attain a pyramid ground state form with C4v symmetry in the 3B1 electronic state.Finally,the HOMO-LUMO gaps,IP and EA are investigated.
出处
《西华大学学报（自然科学版）》
CAS
2010年第6期76-79,84,共5页
Journal of Xihua University:Natural Science Edition
基金
四川省教育厅基金(072A044)
