Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold

Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance... The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2s22p5 and 2s2p6 ionization thresholds. The calculated total photoionization cross sections are in very good agreement with the absolute measurement of Samson et al. [J. Electron Spectrosc. Relat. Phenom. 123, 265 (2002)JESRAW0368-204810.1016/S0368-2048(02)00026-9], and with independent benchmark calculations performed at the same level of theory. From these cross sections, we have extracted resonance positions, total autoionization widths, Fano profile parameters, and correlation parameters for the lowest three autoionizing states. The values of these parameters are in good agreement with those reported in earlier theoretical and experimental work. We have also evaluated β asymmetry parameter and partial photoionization cross sections and, from the latter, partial autoionization widths and Starace parameters for the same resonances, not yet available in the literature. Resonant features in the calculated β parameter are in good agreement with the experimental observations. We have found that the three lowest resonances preferentially decay into the 2p−1εd continuum rather than into the 2p−1εs one [Phys. Rev. A 89, 043415 (2014)PLRAAN1050-294710.1103/PhysRevA.89.043415], in agreement with previous expectations, and that in the vicinity of the resonances the partial 2p−1εs cross section can be larger than the 2p−1εd one, in contrast with the accepted idea that the latter should amply dominate in the whole energy range. These results show the potential of the XCHEM approach to describe highly correlated process in the ionization continuum of many-electron systems, in particular molecules, for which the XCHEM code has been specifically designed. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review A American Physical Society (APS)

Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold

Preview Only

Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold

Abstract

The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2s22p5 and 2s2p6 ionization thresholds. The calculated total photoionization cross sections are in very good agreement with the absolute measurement of Samson et al. [J. Electron Spectrosc. Relat. Phenom. 123, 265 (2002)JESRAW0368-204810.1016/S0368-2048(02)00026-9], and with independent benchmark calculations performed at the same level of theory. From these cross sections, we have extracted resonance positions, total autoionization widths, Fano profile parameters, and correlation parameters for the lowest three autoionizing states. The values of these parameters are in good agreement with those reported in earlier theoretical and experimental work. We have also evaluated β asymmetry parameter and partial photoionization cross sections and, from the latter, partial autoionization widths and Starace parameters for the same resonances, not yet available in the literature. Resonant features in the calculated β parameter are in good agreement with the experimental observations. We have found that the three lowest resonances preferentially decay into the 2p−1εd continuum rather than into the 2p−1εs one [Phys. Rev. A 89, 043415 (2014)PLRAAN1050-294710.1103/PhysRevA.89.043415], in agreement with previous expectations, and that in the vicinity of the resonances the partial 2p−1εs cross section can be larger than the 2p−1εd one, in contrast with the accepted idea that the latter should amply dominate in the whole energy range. These results show the potential of the XCHEM approach to describe highly correlated process in the ionization continuum of many-electron systems, in particular molecules, for which the XCHEM code has been specifically designed.
Loading next page...
 
/lp/aps_physical/photoionization-using-the-xchem-approach-total-and-partial-cross-44qGa5mTLC
Publisher
American Physical Society (APS)
Copyright
Copyright © ©2017 American Physical Society
ISSN
1050-2947
eISSN
1094-1622
D.O.I.
10.1103/PhysRevA.96.022507
Publisher site
See Article on Publisher Site

Abstract

The XCHEM approach interfaces well established quantum chemistry packages with scattering numerical methods in order to describe single-ionization processes in atoms and molecules. This should allow one to describe electron correlation in the continuum at the same level of accuracy as quantum chemistry methods do for bound states. Here we have applied this method to study multichannel photoionization of Ne in the vicinity of the autoionizing states lying between the 2s22p5 and 2s2p6 ionization thresholds. The calculated total photoionization cross sections are in very good agreement with the absolute measurement of Samson et al. [J. Electron Spectrosc. Relat. Phenom. 123, 265 (2002)JESRAW0368-204810.1016/S0368-2048(02)00026-9], and with independent benchmark calculations performed at the same level of theory. From these cross sections, we have extracted resonance positions, total autoionization widths, Fano profile parameters, and correlation parameters for the lowest three autoionizing states. The values of these parameters are in good agreement with those reported in earlier theoretical and experimental work. We have also evaluated β asymmetry parameter and partial photoionization cross sections and, from the latter, partial autoionization widths and Starace parameters for the same resonances, not yet available in the literature. Resonant features in the calculated β parameter are in good agreement with the experimental observations. We have found that the three lowest resonances preferentially decay into the 2p−1εd continuum rather than into the 2p−1εs one [Phys. Rev. A 89, 043415 (2014)PLRAAN1050-294710.1103/PhysRevA.89.043415], in agreement with previous expectations, and that in the vicinity of the resonances the partial 2p−1εs cross section can be larger than the 2p−1εd one, in contrast with the accepted idea that the latter should amply dominate in the whole energy range. These results show the potential of the XCHEM approach to describe highly correlated process in the ionization continuum of many-electron systems, in particular molecules, for which the XCHEM code has been specifically designed.

Journal

Physical Review AAmerican Physical Society (APS)

Published: Aug 4, 2017

There are no references for this article.

Sorry, we don’t have permission to share this article on DeepDyve,
but here are related articles that you can start reading right now:

Explore the DeepDyve Library

Search

Query the DeepDyve database, plus search all of PubMed and Google Scholar seamlessly

Organize

Save any article or search result from DeepDyve, PubMed, and Google Scholar... all in one place.

Access

Get unlimited, online access to over 18 million full-text articles from more than 15,000 scientific journals.

Your journals are on DeepDyve

Read from thousands of the leading scholarly journals from SpringerNature, Elsevier, Wiley-Blackwell, Oxford University Press and more.

All the latest content is available, no embargo periods.

See the journals in your area

DeepDyve

Freelancer

DeepDyve

Pro

Price

FREE

$49/month
$360/year

Save searches from
Google Scholar,
PubMed

Create lists to
organize your research

Export lists, citations

Read DeepDyve articles

Abstract access only

Unlimited access to over
18 million full-text articles

Print

20 pages / month

PDF Discount

20% off