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Basis set, correlation and relaxation effects in the characterisation of electron-molecule scattering resonances using the dilated electron propagator method with application to the (2)Pi(g) N-2(-) shape resonances

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Title Basis set, correlation and relaxation effects in the characterisation of electron-molecule scattering resonances using the dilated electron propagator method with application to the (2)Pi(g) N-2(-) shape resonances
 
Creator MAHALAKSHMI, S
MISHRA, MK
 
Subject doubly-excited-states
dependent perturbation approach
highly stripped ions
isoelectronic sequence
opacity calculations
excitation-energies
triplet-states
atomic data
helium
he
 
Description The effect of basis set variations on molecular resonance attributes is investigated using systematically augmented basis functions and correlating the resulting changes in resonance energy and width with the alterations induced in the resonant Feynman Dyson amplitudes. Application to the prototypical (2)Pi(g) N-2(-) shape resonances reveals that basis set effects can be quite large and that basis sets effecting large 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 offer optimal characterisation of these resonances. A comparison of results from the zeroth order, second order, diagonal 2ph-TDA and quasi-particle decouplings shows that the basis set effects can be larger than the correlation and relaxation effects and systematic basis set saturation is required for dependable characterisation of molecular resonances.
 
Publisher NATL INST SCIENCE COMMUNICATION
 
Date 2011-08-19T03:38:13Z
2011-12-26T12:56:02Z
2011-12-27T05:44:07Z
2011-08-19T03:38:13Z
2011-12-26T12:56:02Z
2011-12-27T05:44:07Z
2000
 
Type Article
 
Identifier INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL THEORETICAL & ANALYTICAL CHEMISTRY, 39(1-3), 22-31
0376-4710
http://dspace.library.iitb.ac.in/xmlui/handle/10054/10212
http://hdl.handle.net/10054/10212
 
Language en