Application of Modified Smooth Exterior Scaling Method to Study ²Π_g N₂^– and ²Π CO^– Shape Resonances

Abstract

The modified smooth exterior scaling (MSES) method is applied for the first time to calculate the energy and the width of the electron-molecule scattering. The isoelectronic 2 Π g N 2 − and 2 Π CO − shape resonances have been studied as a test case for the MSES method. The results obtained using this method are in good agreement with experimental results. The conventional smooth exterior scaling (SES) method with different paths has also been applied for comparison purposes.

Use of the dilated electron propagator in conjunction with the modified smooth exterior scaling method to characterize 2S Be+ (1s−1), 2S Ne+ (1s−1) Auger and 2P Be− shape resonances

“…which is also used for the investigation of other systems. 21,24,28 3.1. 2 S Be + (1s À1 ) Auger resonance…”

“…Most recently, in our previous publication, we applied this method to study the shape resonances in molecular systems and excellent results of resonance energy and width have been reported. 28 In that work, we used the second order dilated electron propagator in conjunction with MSES. In this work, an attempt has been made to study the 2 S Be + (1s À1 ), 2 S Ne + (1s À1 ) Auger and 2 P Be À shape resonances applying the dilated electron propagator (dilated by MSES) up to third order.…”

“…Most recently, in our previous publication, we applied this method to study the shape resonances in molecular systems and excellent results of resonance energy and width have been reported. 28 In that work, we used the second order dilated electron propagator in conjunction with MSES.…”

Use of bound state methods to calculate partial and total widths of shape resonances

“…For the well-studied 2 P g valence anion of N 2 , bound state 16,17,20,29,[32][33][34] and scattering calculations carried out with high level treatment of electron correlation 14 have been found to give similar resonance parameters. Yet, as will be discussed below, this is not necessarily the case for the resonance widths for heteronuclear diatomic molecules or large organic molecules such as anthracene for which multiple partial waves contribute to the various TA resonances.…”

“…9 As such there is considerable interest in developing robust computational methodologies to model electron capture and detachment. 10–34…”