The PD（X^3∑^-） interaction potential is constructed using the CCSD（T） theory and the basis set, augcc-pV5Z. Using this potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ω...The PD（X^3∑^-） interaction potential is constructed using the CCSD（T） theory and the basis set, augcc-pV5Z. Using this potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, ωeχe, αe, and Be are of 3.056 99 eV, 3.161 75 eV, 0.142 39 nm, 1701.558 cm^-1, 23.6583 cm^-1, 0.085 99 cm^-1, and 4.3963 cm^-1, respectively, which almost perfectly conform with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Sehrodinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which favorably agree with the experiments. The total and various partial-wave cross sections are calculated for the elastic impact between two ground-state P and D atoms at 1.0 × 10^-12 - 1.0 × 10^-4 a.u. when they approach each other along the PD（X^3∑^-） potential. No shape resonances exist in the total elastic cross sections, though the peaks can be found for each partial wave until l=6. The shape of the total elastic cross sections is dominated by the s partial wave at very low temperatures. Due to the weakness of the shape resonances of each partial wave, they are all passed into oblivion by the strong total elastic cross sections.展开更多
The temperature and LO phonon effects of the bipolaron in polar semiconductor quantum dots （QDs） are studied by using the Tokuda modified linear-combination operator method and the Lee-Low-Pines variational method. ...The temperature and LO phonon effects of the bipolaron in polar semiconductor quantum dots （QDs） are studied by using the Tokuda modified linear-combination operator method and the Lee-Low-Pines variational method. The expressions for the mean number ofLO phonons and the effective mass of the bipolaron are derived. Numerical results show that the mean number of LO phonons of the bipolaron decreases with increasing the temperature and the relative distance r between two electrons, but increases with increasing the electron-phonon coupling strength a The effective mass of the bipolaron M＊ increases rapidly with increasing the relative distance r between two electrons when r is smaller, and it reaches a maximum at r ≈ 4.05rp, while after that, 34＊ decreases slowly with increasing r. The effective mass of the bipolaron M＇ decreases with increasing the temperature. The electron-phonon coupling strength a markedly influences the changes of mean number of LO phonons and the effective mass M＊ with the relative distance r and the temperature parameter y.展开更多
基金Supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province in China under GrantNo. 2008HASTIT008the National Natural Science Foundation of China under Grant Nos. 60777012 and 10874064
文摘The PD（X^3∑^-） interaction potential is constructed using the CCSD（T） theory and the basis set, augcc-pV5Z. Using this potential, the spectroscopic parameters are accurately determined. The present Do, De, Re, ωe, ωeχe, αe, and Be are of 3.056 99 eV, 3.161 75 eV, 0.142 39 nm, 1701.558 cm^-1, 23.6583 cm^-1, 0.085 99 cm^-1, and 4.3963 cm^-1, respectively, which almost perfectly conform with the measurements. A total of 26 vibrational states is predicted when J = 0 by solving the radial Sehrodinger equation of nuclear motion. The complete vibrational levels, classical turning points, initial rotation and centrifugal distortion constants when J = 0 are reported for the first time, which favorably agree with the experiments. The total and various partial-wave cross sections are calculated for the elastic impact between two ground-state P and D atoms at 1.0 × 10^-12 - 1.0 × 10^-4 a.u. when they approach each other along the PD（X^3∑^-） potential. No shape resonances exist in the total elastic cross sections, though the peaks can be found for each partial wave until l=6. The shape of the total elastic cross sections is dominated by the s partial wave at very low temperatures. Due to the weakness of the shape resonances of each partial wave, they are all passed into oblivion by the strong total elastic cross sections.
基金supported by the Science and Technology Development Plan of Qinhuangdao(No.201101A027)
文摘The temperature and LO phonon effects of the bipolaron in polar semiconductor quantum dots （QDs） are studied by using the Tokuda modified linear-combination operator method and the Lee-Low-Pines variational method. The expressions for the mean number ofLO phonons and the effective mass of the bipolaron are derived. Numerical results show that the mean number of LO phonons of the bipolaron decreases with increasing the temperature and the relative distance r between two electrons, but increases with increasing the electron-phonon coupling strength a The effective mass of the bipolaron M＊ increases rapidly with increasing the relative distance r between two electrons when r is smaller, and it reaches a maximum at r ≈ 4.05rp, while after that, 34＊ decreases slowly with increasing r. The effective mass of the bipolaron M＇ decreases with increasing the temperature. The electron-phonon coupling strength a markedly influences the changes of mean number of LO phonons and the effective mass M＊ with the relative distance r and the temperature parameter y.
