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汤清彬, 张东玲, 成军乐, 张金平, 施德恒. PD_2自由基基态结构与势能函数[J]. 信阳师范学院学报(自然科学版), 2009, 22(4): 514-517.
引用本文: 汤清彬, 张东玲, 成军乐, 张金平, 施德恒. PD_2自由基基态结构与势能函数[J]. 信阳师范学院学报(自然科学版), 2009, 22(4): 514-517.
shu
TANG Qing-bin, ZHANG Dong-ling, CHENG Jun-le, ZHANG Jin-ping, SHI De-heng. Analytical Potential Energy Function for the Ground State of PD_2[J]. Journal of Xinyang Normal University (Natural Science Edition), 2009, 22(4): 514-517.
Citation: TANG Qing-bin, ZHANG Dong-ling, CHENG Jun-le, ZHANG Jin-ping, SHI De-heng. Analytical Potential Energy Function for the Ground State of PD_2[J]. Journal of Xinyang Normal University (Natural Science Edition), 2009, 22(4): 514-517.
shu

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

    摘要
  • 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.

     

    Abstract: 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 RPD of 0.142 36 nm,the bond angle ∠DPD of 91.806 9° and the dissociation energy De(DP-D) of 3.407 0 eV,respectively. The similarly obtained the harmonic frequencies ν1(a1) ,ν2(a1) and ν3(b2) are 1 709.376 0 cm-1,806.839 9 cm-1 and 1...

     

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