线型碳链PC_(2n)P的结构和电子光谱的密度泛函理论研究(英文)  

Structure and Electronic Spectrum of Linear Carbon Chain PC_(2n)P Studied with DFT

作　　者：张敬来[1] 吴文鹏[1] 李杰[1] 王连宾[1] 曹泽星[2] 

机构地区：[1]河南大学化学化工学院,河南开封475001 [2]厦门大学化学系固体表面物理化学国家重点实验室,福建厦门361005

出　　处：《化学研究》2005年第2期93-95,共3页Chemical Research

基　　金：ThisresearchwassupportedbyStateKeyLaboratoryforPhysicalChemistryofSolidSurfaces(XiamenUniversity)(200306),andNaturalScienceFoundationofChina(20173042,20233020).

摘　　要：应用密度泛函理论,在B3LYP/6-31G**和B3LYP/6-311G**水平上优化得到了线型簇合物PC2nP(n=1-10)的基态平衡几何构型,计算了它们的谐振动频率.在基态平衡构型下,利用含时密度泛函理论,计算得到了簇合物PC2nP(n=1-10)的垂直激发能和相应的振子强度,导出了激发能与体系大小n的解析关系式.The geometries and the vibrational frequencies of linear carbon chain PC_ 2nP (n=1-10) were investigated by density functional theory(DFT) at the B3LYP/6-31G ** and B3LYP/6-311G ** levels. Time-dependent density functional theory (TD-DFT) was employed to calculate the vertical transition energies and oscillator strengths. On the basis of present calculations, the explicit expressions for the size dependence of the excitation energy in linear carbon chain was suggested.

关 键 词：理论研究 电子光谱 线型 含时密度泛函理论 B3LYP 结构 碳链 平衡几何构型 振动频率 平衡构型 振子强度 簇合物 激发能 关系式 基态 计算 

分 类 号：O613.71[理学—无机化学] O614.21[理学—化学]