Medikeri, Milan N. ; Nair, Jayraman ; Mishra, Manoj K. (1993) The two-particle one hole-Tamm-Dancoff approximation (2ph-TDA) decoupling of the dilated electron propagator with application to 2P shape resonances in e-Be, e-Mg, and e-Ca scattering Journal of Chemical Physics, 99 (3). pp. 1869-1874. ISSN 0021-9606
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Official URL: http://jcp.aip.org/resource/1/jcpsa6/v99/i3/p1869_...
Related URL: http://dx.doi.org/10.1063/1.465304
Abstract
Formulas for the renormalized full two-particle one hole-Tamm-Dancoff approximation (2ph-TDA) decoupling of the dilated biorthogonal electron propagator based on complex scaled bivariational self-consistent-field (SCF) procedure are derived and the diagonal 2ph-TDA approximation is implemented for the first time. The 2P shape resonances in e-Be, e-Mg, and e-Ca scattering are characterized using the diagonal 2ph-TDA, the second-order and the zeroth-order (bivariational SCF) approximations to the dilated electron propagator. A comparative investigation of these different decouplings reveals that although the resonance energies and widths depend on the level of correlation employed, greater correlation need not lead to sharper resonances.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to American Institute of Physics. |
| ID Code: | 20186 |
| Deposited On: | 20 Nov 2010 14:53 |
| Last Modified: | 08 Jun 2011 04:45 |
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