Advances in Chemical Physics, Vol. 48 by I. PRIGOGINE, STUART A. RICE


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Extra resources for Advances in Chemical Physics, Vol. 48

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Dominate the expansion of 01,and terms of the form given in (48) can be expected to make significant contributions to +(A). If there are no main peaks of a given symmetry, the zeroth-order B,(A) terms, (HF(a:a,IHF), are absent because there are no occupied orbital p in JHF) of this symmetry (or else there would be a corresponding main peak). The lowest order contribution to a,(A) is then of second order for any shake-up peak of that symmetry, since all B,(A) then begin in first order. Thus low intensities are expected for shake-up peaks of a symmetry EQUATIONS OF MOTION-GREEN'S FUNCTION METHOD 45 different from the nearby main peaks.

Iwata and co-workers'06 found that configurations obtained from the SCF determinant by removal of a valence electron together with a double excitation to the 1 7 orbitals ~~ provide very important contributions to the higher shake-up states of N,. These significant CI configurations are present in our EOM calculations, since the EOM basis operators act on every determinant in an approximately correlated ground-state wave function. However, the coefficients of these important CI configurations are not 48 M.

On the other hand, the early EOM computations of Simons and c o - w o r k e r ~ ~had ’ ~ ~been restricted to rather small basis sets because of computer limitations. Nevertheless, these investigators obtained very good agreement with experimental values for the IPS and EAs of diatomics, involving the atoms H through F. 2 eV was frequently claimed, although the basis sets (Slater-type orbitals) are generally double zeta quality without polarization functions. This high degree of accuracy certainly would not be expected of CI calculations with such primitive sets of orbitals.

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