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ON THE ORBITAL PICTURE OF SHAPE RESONANCES USING FEYNMAN-DYSON AMPLITUDES FROM DIFFERENT DECOUPLINGS OF THE DILATED ELECTRON PROPAGATOR

DSpace at IIT Bombay

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Title ON THE ORBITAL PICTURE OF SHAPE RESONANCES USING FEYNMAN-DYSON AMPLITUDES FROM DIFFERENT DECOUPLINGS OF THE DILATED ELECTRON PROPAGATOR
 
Creator MEDIKERI, MN
NAIR, J
MISHRA, MK
 
Subject temporary anion states
low-energy electron
excited-states
negative-ion
scattering
mg
abinitio
calcium
ca
hydrocarbons
 
Description The orbital picture of shape resonances is investigated by examining the radial charge density distributions calculated from resonant Feynman-Dyson amplitudes for the P-2 Shape resonances in e-Be, e-Mg, and e-Ca scattering using the zeroth (bivariational self-consistent field), second order and the diagonal two particle one hole-Tamm-Dancoff approximation decouplings of the dilated electron, propagator. A comparison between the radial density distributions from the highest occupied and the resonant orbital/Feynman-Dyson amplitude(s) reveals an accumulation of the electron density near the target for optimal value of the complex scaling parameter. The nodal pattern of the radial distributions differs from that expected for the lowest unoccupied p orbitals but their dominant contribution to the charge density distribution is clearly seen. A study of the difference between the radial densities obtained from various decoupling schemes highlights the role of correlation and relaxation in the characterization of these resonances. The role of coordinate space span of the primitive Gaussian-type orbital basis in characterization of these resonances is discussed.
 
Publisher AMER INST PHYSICS
 
Date 2011-07-16T10:38:38Z
2011-12-26T12:49:43Z
2011-12-27T05:35:21Z
2011-07-16T10:38:38Z
2011-12-26T12:49:43Z
2011-12-27T05:35:21Z
1994
 
Type Article
 
Identifier JOURNAL OF CHEMICAL PHYSICS, 100(3), 2044-2051
0021-9606
http://dx.doi.org/10.1063/1.466556
http://dspace.library.iitb.ac.in/xmlui/handle/10054/4406
http://hdl.handle.net/10054/4406
 
Language en