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Electronic Structurenand Spectroscopy of the AuO+ Cation AuO+</sup&gt；阳离子的电子结构和光谱

Figshare Pub Date : 1753-01-01 DOI: 10.1021/acs.jpca.2c04594.s001

Bilel Mehnen (14019036), Piotr Żuchowski (14019039), Dariusz Kedziera (14019042), Roberto Linguerri (2378011), Majdi Hochlaf (1585528)

{"title":"Electronic Structurenand Spectroscopy of the AuO+ Cation","authors":"Bilel Mehnen (14019036), Piotr Żuchowski (14019039), Dariusz Kedziera (14019042), Roberto Linguerri (2378011), Majdi Hochlaf (1585528)","doi":"10.1021/acs.jpca.2c04594.s001","DOIUrl":"https://doi.org/10.1021/acs.jpca.2c04594.s001","url":null,"abstract":"The electronic structure and spectroscopy of the 29 lowestnelectronicnstates of the AuO+ cation were studied using abninitio multiconfigurational methods. These states correlatento the Au+(1S) + O(3P) and Au+(3D) + O(3P) dissociation limits. Theirnpotentials were calculated along the Au–O internuclear distance.nThere are 23 of these electronic states with potential wells deepnenough to allow for long lifetimes of the AuO+ cation innthe corresponding states. These bound electronic states were characterizednspectroscopically by solving the radial Schrödinger equationnfor the nuclear motion, to deduce full sets of spectroscopic parameters.nThe effects of the spin–orbit coupling on the lowest electronicnstates have been studied by determining the potentials and spectroscopicnconstants of the seven lowest spin–orbit Ω components.nWe also carried out precise calculations to determine the adiabaticnionization energy of the AuO molecule, where several corrections ofnthe electronic energies obtained with the standard coupled clusternapproach were taken into account. Our results will facilitate thencorrect assignment of the IR, vis, and UV spectra of the AuO+ cation and the photoelectron spectrum of the neutral AuO diatomic.","PeriodicalId":522862,"journal":{"name":"Figshare","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"1753-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"147904986","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

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