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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
Abstract 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.