{"oa":1,"publication":"Physical Chemistry Chemical Physics","publication_status":"epub_ahead","corr_author":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","OA_type":"hybrid","language":[{"iso":"eng"}],"quality_controlled":"1","acknowledgement":"This publication is based upon work from COST Action CA18212 – Molecular Dynamics in the GAS phase (MD-GAS), supported by COST (European Cooperation in Science and Technology). This work was financially supported by the Slovenian Research Agency in the framework of research program P1-0112 Studies of Atoms, Molecules and Structures by Photons and Particles. Part of this work was financed by the European Research Council (ERC) through the Starting Grant No. 801770 (ANGULON). The authors acknowledge P. Lablanquie, H. Iwayama, F. Penent, K. Soejima and E. Shigemasa for sharing their unpublished experimental spectra on HCl.","doi":"10.1039/d4cp03727h","ec_funded":1,"publication_identifier":{"issn":["1463-9076"]},"project":[{"call_identifier":"H2020","_id":"2688CF98-B435-11E9-9278-68D0E5697425","name":"Angulon: physics and applications of a new quasiparticle","grant_number":"801770"}],"date_updated":"2025-01-02T08:27:20Z","date_published":"2024-12-10T00:00:00Z","OA_place":"publisher","status":"public","title":"Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl","abstract":[{"lang":"eng","text":"We present an ab initio theoretical method to calculate the resonant Auger spectrum in the presence of ultrafast dissociation. The method is demonstrated by deriving the L-VV resonant Auger spectrum mediated by the 2p3/2−1σ* resonance in HCl, where the electronic Auger decay and nuclear dissociation occur on the same time scale. The Auger decay rates are calculated within the one-center approximation and are shown to vary significantly with the inter-nuclear distance. A quantum-mechanical description of dissociation is effectuated by propagating the corresponding Franck–Condon factors. The calculated profiles of Auger spectral lines resemble those of atomic Auger decay but here the characteristic tails extend towards lower electron kinetic energies, which reflect specific features of the potential energy curves. The presented method can describe the resonant Auger spectrum for an arbitrary speed of dissociation and simplifies to known approximations in the limiting cases."}],"type":"journal_article","article_type":"original","article_processing_charge":"No","main_file_link":[{"open_access":"1","url":"https://doi.org/10.1039/D4CP03727H"}],"date_created":"2024-12-29T23:01:58Z","citation":{"ama":"Hrast M, Ljubotina M, Zitnik M. Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl. <i>Physical Chemistry Chemical Physics</i>. 2024. doi:<a href=\"https://doi.org/10.1039/d4cp03727h\">10.1039/d4cp03727h</a>","ista":"Hrast M, Ljubotina M, Zitnik M. 2024. Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl. Physical Chemistry Chemical Physics.","apa":"Hrast, M., Ljubotina, M., &#38; Zitnik, M. (2024). Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl. <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry. <a href=\"https://doi.org/10.1039/d4cp03727h\">https://doi.org/10.1039/d4cp03727h</a>","short":"M. Hrast, M. Ljubotina, M. Zitnik, Physical Chemistry Chemical Physics (2024).","ieee":"M. Hrast, M. Ljubotina, and M. Zitnik, “Ab initio Auger spectrum of the ultrafast dissociating 2p3/2−1σ* resonance in HCl,” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2024.","chicago":"Hrast, Mateja, Marko Ljubotina, and Matjaz Zitnik. “Ab Initio Auger Spectrum of the Ultrafast Dissociating 2p3/2−1σ* Resonance in HCl.” <i>Physical Chemistry Chemical Physics</i>. Royal Society of Chemistry, 2024. <a href=\"https://doi.org/10.1039/d4cp03727h\">https://doi.org/10.1039/d4cp03727h</a>.","mla":"Hrast, Mateja, et al. “Ab Initio Auger Spectrum of the Ultrafast Dissociating 2p3/2−1σ* Resonance in HCl.” <i>Physical Chemistry Chemical Physics</i>, Royal Society of Chemistry, 2024, doi:<a href=\"https://doi.org/10.1039/d4cp03727h\">10.1039/d4cp03727h</a>."},"_id":"18710","year":"2024","author":[{"id":"48dbb294-2a9c-11ef-905d-f56be71f0e5d","last_name":"Hrast","full_name":"Hrast, Mateja","first_name":"Mateja"},{"full_name":"Ljubotina, Marko","last_name":"Ljubotina","id":"F75EE9BE-5C90-11EA-905D-16643DDC885E","orcid":"0000-0003-0038-7068","first_name":"Marko"},{"first_name":"Matjaz","last_name":"Zitnik","full_name":"Zitnik, Matjaz"}],"oa_version":"Published Version","publisher":"Royal Society of Chemistry","month":"12","scopus_import":"1","day":"10","department":[{"_id":"MiLe"},{"_id":"MaSe"}],"related_material":{"record":[{"id":"18716","relation":"research_data","status":"public"}]}}