PD_2自由基基态结构与势能函数  

Analytical Potential Energy Function for the Ground State of PD_2

作　　者：汤清彬[1] 张东玲[1] 成军乐[1] 张金平[1] 施德恒[1] 

机构地区：[1]信阳师范学院物理电子工程学院,河南信阳464000

出　　处：《信阳师范学院学报（自然科学版）》2009年第4期514-517,556,共5页Journal of Xinyang Normal University(Natural Science Edition)

基　　金：河南省教育厅自然科学研究计划项目(2009A140006)

摘　　要：运用CCSD(T)理论,采用aug-cc-pVTZ基组对PD2分子的基态结构进行了优化和频率计算.得到的平衡核间距RPD=0.14236nm,键角∠DPD=91.8069°,离解能De(DP-D)=3.4070eV,对称伸缩振动频率ν1(a1)=1709.3760cm-1,弯曲振动频率ν2(a1)=806.8399cm-1和反对称伸缩振动频率ν3(b2)=1718.9411cm-1.用多体项展式理论导出基态PD2分子的解析势能函数,该势能表面准确地再现了PD2分子的平衡结构特征.The equilibrium geometry and harmonic frequencies for the ground state of PD2 radical are calculated by using the coupled-cluster singles-doubles-approximate-triples [ CCSD（T） ] theory in combination with the aug-cc-pVTZ basis set. This approach yields the equilibrium bond length Rro of 0. 142 36 nm, the bond angle ∠DPD of 91. 806 9° and the dissociation energy Dc （DP-D） of 3. 407 0 eV, respectively. The similarly obtained the harmonic frequencies vl （ al ）, v2 （ al ） and v3 （ b2 ） are 1 709. 376 0 cm - 1, 806. 839 9 cm - 1 and 1 718.941 1 cm - l, respectively. The po- tential energy function of PD2 （C2v, X2B1 ） is derived using many -body expansion theory and the characters of structure can be reflected correctly by the function.

关 键 词：PD2自由基 多体项展式理论 解析势能函数 

分 类 号：O561.1[理学—原子与分子物理]