团簇LaO的理论研究  

A theoretical study of the LaO clusters

作　　者：顾广颐[1] 丁迅雷[2] 代兵[2] 

机构地区：[1]安徽理工大学数理系,淮南232001 [2]中国科学技术大学选键化学实验室,合肥230026

出　　处：《原子与分子物理学报》2005年第4期629-633,共5页Journal of Atomic and Molecular Physics

基　　金：安徽省教育厅自然科学基金项目(编号2005kj229)资助

摘　　要：采用密度泛函理论研究LaO团簇体系。中性分子LaO的基态是两重态(2Σ),阴离子LaO-和阳离子LaO+的基态都是单重态(1Σ)。使用不同的方法计算团簇LaO的电子亲和能和电离能。计算结果表明用BLYP方法和弥散极化基组计算结果和实验数据吻合较好。用含时密度泛函理论计算团簇LaO的低能激发态,从理论上归属LaO-的光电子能谱的谱峰和LaO的吸收光谱的谱峰。计算得到与实验一致的结果。Density functional theory are performed to study LaO duster. The ground states of LaO, LaO^- and LaO^＋ are doublet（^2∑）, singlet（^1∑） and singlet（^1∑）, respectively. Different funetionals and basis sets are used to calculate the electron affinity （EA） and ionization potential （IP） of LaO. The results show that the vertical EA calculated with BLYP and polarization and diffuse basis sets agrees very well with the experimental one. Time-dependent density functional theory is used in the calculation of the low-lying excited states of LaO. The theoretical assignment at BLYP level for the features of the experimental photoelectron spectrum of LaO- and absorb spectrum of LaO are given. The calculated results give a good agreement with the experimental data for the location of peaks.

关 键 词：LaO团簇 密度泛函理论 含时密度泛函理论 激发态 

分 类 号：O641[理学—物理化学]