Green s function calculations

The photoelectron spectra of pyridazine have been interpreted on the basis of many-body Green s function calculations both for the outer and the inner valence region. The calculations confirm that ionization of the first n-electron occurs at lower energy than of the first TT-electron (79MI21201). A large number of bands in the photoelectron spectrum of 3,6-diphenylpyridazine in stretched polymer sheets have been assigned to transitions predicted... 

The adequacy of the spin-averaged approach has been confirmed in self-consistent spin-density-functional calculations for H in Si by Van de Walle et al. (1989). The deviation from the spin-averaged results is expected to be largest for H at the tetrahedral interstitial (T) site, where the crystal charge density reaches its lowest value. For neutral H at the T site, it was found that inclusion of spin polarization lowered the total energy of the defect only by 0.1 eV. The defect level was split into a spin-up and a spin-down level, which were separated by 0.4 eV. These results are consistent with spin-polarized linearized-muffin-tin-orbital (LMTO) Green s-function calculations (Beeler, 1986). 

Fig. 28.1. Benzene-1,4-dithiol between two Au(l 11) surfaces. The bottom part of the figure shows the extended molecule using the Green s function calculation of the 1-V curves.

Figure 17. Surface phonon dispersion for KBrfOOl). The data are compared to a Green s function calculation used to determine the bulk bands (shown by the shaded regions with polarizations perpendicular or parallel to the surface as indicated in the figure) and the surface localized modes (shown as solid lines). The predominant polarizations of the modes are indicated by perpendicular and parallel symbols, and the labels of the modes follow the notation in Fig. 16. Note that modes Sy and S5 are polarized shear horizontal and cannot be observed in this scattering arrangement. The data plotted as triangles are obtained from weaker peaks in the TOF spectra than the points represented by open circles. (Reproduced from Fig. 8 of Ref. 49, with permission.)...

Figure 21. Surface phonon dispersion for NaF(001). The bulk bands are indicated by shaded regions and the surface localized modes by heavy solid lines, as determined by a Green s function calculation. The mode labels follow the notation of Fig. 16. The z and x designations indicate the predominant mode polarization, perpendicular and parallel, respectively. (Reproduced from Fig. 4 of Ref. 70, with permission).

GREEN S FUNCTION CALCULATION OF LOCAL DENSITY OF STATES OF OPEN CHAIN. 

For C/S-N2H2, only calculated ionization energies are known. Quoted here are the results of a many-body Green s function calculation 9.94(3b2), 13.52(4ai), 14.14(1bi), 18.90(3ai), and 22.67(2b2) eV. The corresponding values calculated for trans-N2 2 s reproduced in the correct order and are within 0.3 eV of the measured values [3]. A similar calculation yielding comparable results was reported earlier [2]. 

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