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Treatment of molecular resonances using the bi‐orthogonal dilated electron propagator with application to the 2 II g shape resonance in e –N 2 scattering
Author(s) -
Medikeri Milan N.,
Mishra Manoj K.
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520807
Subject(s) - propagator , resonance (particle physics) , homo/lumo , scattering , shape resonance , electron , electron scattering , physics , molecular orbital , atomic physics , chemistry , molecule , quantum mechanics
Preliminary results from the first application of the bi‐orthogonal dilated electron propagator to the treatment of molecular resonances are presented for the energy and the width of the 2 II g shape resonance in e –N 2 scattering. The corresponding resonant Feynman–Dyson amplitudes ( FDAS ) are plotted to get a quantitative affirmation of the topology of the lowest unoccupied molecular orbital ( LUMO ) for N 2 . It is shown that a plot of the resonant FDAS offer new insights into the role of correlation in the formation and decay of molecular shape resonances. © 1994 John Wiley & Sons, Inc.