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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

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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
 
Creator MEDIKERI, MN
NAIR, J
MISHRA, MK
 
Subject self-consistent-field
low-energy electron
ionization energies
molecules
 
Description 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.
 
Publisher AMER INST PHYSICS
 
Date 2011-07-16T17:17:36Z
2011-12-26T12:49:52Z
2011-12-27T05:35:37Z
2011-07-16T17:17:36Z
2011-12-26T12:49:52Z
2011-12-27T05:35:37Z
1993
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 99(3), 1869-1874
0021-9606
http://dx.doi.org/10.1063/1.465304
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4477
http://hdl.handle.net/10054/4477
 
Language en