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By I. PRIGOGINE, STUART A. RICE

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65 aRepartitioning scheme I is employed with a first-order Born expansion of the inverse matrix. Third-order terms arising from singly excited configurations in the ground-state wave function are included. 42 M. F. HERMAN, K. F. FREED, AND D. L. YEAGER D. Calculation of the Shake-up X-Ray Photoelectron Spectroscopy Spectrum of N, A notable feature of X-ray photoelectron spectroscopy (XpS)'02* '03 and ultraviolet photoelectron spectroscopy (UPS)% is the presence of satellite lines that appear along with the lines attributable mainly to simple ionization from a given molecular orbital.

These absolute errors are very large for all the basis sets except Nesbet’s. 58 eV. However, since we are investigating energy differences, the final results ought to be less sensitive to errors in the orbital basis set employed. 22 eV, respectively. 75 eV. 11 eV different from experiment. 36 eV and leaves the other states relatively unaffected. 34 eV of experiment. 67 Cederbaum and co-workers”, 23 have also performed basis set studies on a number of species. Their conclusions are similar to those arrived at from the calculations presented above.

The results, presented in Table IV using both shifted and unshifted w-dependent denominators, are startling when the tradtional partitioning of the operator basis is used. The shift upon inclusion of the second Born term is large for the 2rIu IP and enormous for the (shifted) ' 2 : calculation. The shifted 'Z: calculation oscillates wildly and does not even converge. These results strongly imply that the expansion of (AQQwIQQ)-' is failing for this system. The large differences in the shifted versus unshifted w-dependent denominators, which occurs for both the zeroth- and first-order Born expansions, is a further indication of a complete breakdown of the perturbative expansions of the inverse matrix.

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