Photoionization using the xchem approach: Total and partial cross sections of Ne and resonance parameters above the 2s22p5 threshold
Entity
UAM. Departamento de QuímicaPublisher
American Physical SocietyDate
2017-08-04Citation
10.1103/PhysRevA.96.022507
Physical Review A 96.2 (2017): 022507
ISSN
1050-2947 (print); 1094-1622 (online)DOI
10.1103/PhysRevA.96.022507Funded by
We acknowledge computer time from the CCC-UAM and Marenostrum Supercomputer Centers, and financial support from the European Research Council under the European Union’s Seventh Framework Programme (No. FP7/2007-2013)/ERC Grant Agreement No. 290853 XCHEM, the MINECO Projects No. FIS2013-42002-R and No. FIS2016-77889-R, and the European COST Action XLIC CM1204 and STSM CM1204-26542. L.A. acknowledges support from the TAMOP NSF Grant No. 1607588, as well as UCF fundings. E.L. and T.K. acknowledge support from the Swedish Research Council, Grant No. 2016-03789Project
info:eu-repo/grantAgreement/EC/FP7/290853; Gobierno de España. FIS2013-42002-R; Gobierno de España. FIS2016- 77889-R; info:eu-repo/grantAgreement/EC/FP7/321971Editor's Version
http://dx.doi.org/10.1103/PhysRevA.96.022507Subjects
Absolute measurements; Benchmark calculations; Correlation parameters; Many-electron systems; QuímicaRights
© 2017 American Physical SocietyAbstract
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)], 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)], 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
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Google Scholar:Marante, Carlos
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Klinker, Markus
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Kjellsson, Tor
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Lindroth, Eva
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González Vázquez, Jesús
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Argenti, Luca
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Martín García, Fernando
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