Datum
2022-08-10Autor
Novikovskiy, Nikolay M.Artemyev, Anton N.Rezvan, Dmitrii V.Lagutin, Boris M.Demekhin, Philipp V.Schlagwort
530 Physik Mathematische MethodeComputerunterstütztes VerfahrenMolekülphysikPhotonWechselwirkungFotoionisationMetadata
Zur Langanzeige
Aufsatz
Multichannel single center method
Zusammenfassung
A multichannel single center (MCSC) method for the theoretical description of the electron continuum spectrum in molecules is reported. The method includes coupling between different continuum channels via electron correlations and describes, thereby, photoelectron continuum in the Tamm–Dancoff (configuration interaction singles) approximation. Basic equations of the non-iterative one-channel single center (SC) method and their extension to the MCSC method are presented, and an efficient scheme for their numerical solution is outlined. The method is tested on known illustrative examples of the Ar 3s-, HCl 4σ- and N₂ 1σ-photoionization processes, where inter-channel coupling plays a very important role. Unlike our previous SC studies, the present MCSC method can be reliably applied to photoionization of outer and valence molecular orbitals, where inter-channel correlations in the continuum might be relevant.
Zitierform
In: Journal of Physics B: Atomic, Molecular and Optical Physics Volume 55 / Number 17 (2022-08-10) eissn:0953-4075Förderhinweis
Gefördert im Rahmen eines Open-Access-Transformationsvertrags mit dem VerlagZitieren
@article{doi:10.17170/kobra-202208166662,
author={Novikovskiy, Nikolay M. and Artemyev, Anton N. and Rezvan, Dmitrii V. and Lagutin, Boris M. and Demekhin, Philipp V.},
title={Multichannel single center method},
journal={Journal of Physics B: Atomic, Molecular and Optical Physics},
year={2022}
}
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2022-09-19T13:39:07Z 2022-09-19T13:39:07Z 2022-08-10 doi:10.17170/kobra-202208166662 http://hdl.handle.net/123456789/14155 Gefördert im Rahmen eines Open-Access-Transformationsvertrags mit dem Verlag eng Namensnennung 4.0 International http://creativecommons.org/licenses/by/4.0/ computational and mathematical techniques in atomic and molecular physics photon interactions with molecules photoionization and photodetachment 530 Multichannel single center method Aufsatz A multichannel single center (MCSC) method for the theoretical description of the electron continuum spectrum in molecules is reported. The method includes coupling between different continuum channels via electron correlations and describes, thereby, photoelectron continuum in the Tamm–Dancoff (configuration interaction singles) approximation. Basic equations of the non-iterative one-channel single center (SC) method and their extension to the MCSC method are presented, and an efficient scheme for their numerical solution is outlined. The method is tested on known illustrative examples of the Ar 3s-, HCl 4σ- and N₂ 1σ-photoionization processes, where inter-channel coupling plays a very important role. Unlike our previous SC studies, the present MCSC method can be reliably applied to photoionization of outer and valence molecular orbitals, where inter-channel correlations in the continuum might be relevant. open access Novikovskiy, Nikolay M. Artemyev, Anton N. Rezvan, Dmitrii V. Lagutin, Boris M. Demekhin, Philipp V. doi:10.1088/1361-6455/ac7fcd Mathematische Methode Computerunterstütztes Verfahren Molekülphysik Photon Wechselwirkung Fotoionisation publishedVersion eissn:0953-4075 Number 17 Journal of Physics B: Atomic, Molecular and Optical Physics Volume 55 false
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