Analysis of excitation energies and transition moments
J Oddershede; P Jorgensen; N H F Beebe; J Oddershede; Dept. of Chem., Aarhus Univ., Arhus C., Denmark; P Jorgensen; Dept. of Chem., Aarhus Univ., Arhus C., Denmark; N H F Beebe; Dept. of Chem., Aarhus Univ., Arhus C., Denmark
Журнал:
Journal of Physics B: Atomic and Molecular Physics
Дата:
1978-01-14
Аннотация:
The lowest electronic transitions in H<sub>2</sub>, CH<sup>+</sup> and Be have been analysed in terms of the individual contributions to excitation energies and transition moments in a second-order polarisation propagator calculation and in a second-order diagrammatic calculation. These are based on both the full particle-hole propagator matrix and on the single-transition approximation. Collective effects, defined as sums of infinite series of irreducible self-energy diagrams, do not affect the excitation energies but change the intensities by up to 40 per cent. The cancellation effects among the second-order contributions to the excitation energy are substantial, indicating the importance of using methods using methods which are consistent through a certain order in the electronic repulsion.
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