Multichannel single center method

Simple item page
dc.date.accessioned2022-09-19T13:39:07Z
dc.date.available2022-09-19T13:39:07Z
dc.date.issued2022-08-10
dc.description.sponsorshipGefördert im Rahmen eines Open-Access-Transformationsvertrags mit dem Verlagger
dc.identifierdoi:10.17170/kobra-202208166662
dc.identifier.urihttp://hdl.handle.net/123456789/14155
dc.language.isoengeng
dc.relation.doidoi:10.1088/1361-6455/ac7fcd
dc.rightsNamensnennung 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.subjectcomputational and mathematical techniques in atomic and molecular physicseng
dc.subjectphoton interactions with moleculeseng
dc.subjectphotoionization and photodetachmenteng
dc.subject.ddc530
dc.subject.swdMathematische Methodeger
dc.subject.swdComputerunterstütztes Verfahrenger
dc.subject.swdMolekülphysikger
dc.subject.swdPhotonger
dc.subject.swdWechselwirkungger
dc.subject.swdFotoionisationger
dc.titleMultichannel single center methodeng
dc.typeAufsatz
dc.type.versionpublishedVersion
dcterms.abstractA 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.eng
dcterms.accessRightsopen access
dcterms.creatorNovikovskiy, Nikolay M.
dcterms.creatorArtemyev, Anton N.
dcterms.creatorRezvan, Dmitrii V.
dcterms.creatorLagutin, Boris M.
dcterms.creatorDemekhin, Philipp V.
dcterms.source.identifiereissn:0953-4075
dcterms.source.issueNumber 17
dcterms.source.journalJournal of Physics B: Atomic, Molecular and Optical Physicseng
dcterms.source.volumeVolume 55
kup.iskupfalse

Files

Original bundle

Now showing 1 - 1 of 1
Thumbnail Image
Name:
Novikovskiy_2022_J_Phys._B _At_Mol_Opt_Phys_55_175001.pdf
Size:
997.63 KB
Format:
Adobe Portable Document Format
Description:
Download

License bundle

Now showing 1 - 1 of 1
No Thumbnail Available
Name:
license.txt
Size:
3.03 KB
Format:
Item-specific license agreed upon to submission
Description:
Download

Collections

Artikel