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Please use this identifier to cite or link to this item: http://dspace.library.iitb.ac.in/jspui/handle/10054/4477

Title: THE 2-PARTICLE ONE HOLE-TAMM-DANCOFF APPROXIMATION (2PH-TDA) DECOUPLING OF THE DILATED ELECTRON PROPAGATOR WITH APPLICATION TO P-2 SHAPE RESONANCES IN E-BE, E-MG, AND E-CA SCATTERING
Authors: MEDIKERI, MN
NAIR, J
MISHRA, MK
Keywords: self-consistent-field
low-energy electron
ionization energies
molecules
Issue Date: 1993
Publisher: AMER INST PHYSICS
Citation: JOURNAL OF CHEMICAL PHYSICS, 99(3), 1869-1874
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.
URI: http://dx.doi.org/10.1063/1.465304
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4477
http://hdl.handle.net/10054/4477
ISSN: 0021-9606
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