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An investigation of basis set effects in the characterization of electron-atom scattering resonances using the dilated electron propagator method

DSpace at IIT Bombay

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Title An investigation of basis set effects in the characterization of electron-atom scattering resonances using the dilated electron propagator method
 
Creator VENKATNATHAN, A
MISHRA, MK
JENSEN, HJA
 
Subject plus polarization formulation
complex rotated approach
p-2 shape resonances
e-ca scattering
e-be
e-mg
exchange
approximation
widths
auger
electron scattering
shape resonance
electron propagator
complex scaling
bivariational self-consistent held
 
Description The effects of basis set variations on resonance attributes are investigated using systematically augmented basis sets by correlating the resulting changes in resonance energy and width with the alterations induced in the radial probability density profile of the resonant orbital. Applications to P-2 Be- and P-2 Mg- Shape resonances reveal that basis sets capable of describing both electron density accumulation near the target nucleus to facilitate resonance formation and sufficiently large electron density away from the target nucleus to provide for its decay are necessary for effective characterization of these resonances. A comparison of radial probability density profiles from the bivariational self-consistent field, the second-order, the diagonal two particle-one hole Tamm-Dancoff approximation and quasiparticle decouplings reveals that relaxation effects dominate in resonance formation.
 
Publisher SPRINGER-VERLAG
 
Date 2011-08-30T11:10:21Z
2011-12-26T12:58:54Z
2011-12-27T05:49:37Z
2011-08-30T11:10:21Z
2011-12-26T12:58:54Z
2011-12-27T05:49:37Z
2000
 
Type Article
 
Identifier THEORETICAL CHEMISTRY ACCOUNTS, 104(6), 445-454
1432-881X
http://dx.doi.org/10.1007/s002140000164
http://dspace.library.iitb.ac.in/xmlui/handle/10054/12293
http://hdl.handle.net/10054/12293
 
Language en