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We determined the electron affinities of TaC, TaN, and TaO to be 2.098(2), 1.576(2), and 1.069(2) eV, respectively. In addition, the electron affinities of TaX molecules were calculated using the CCSD(T) method with the complete basis sets. To interpret the complicated photoelectron spectra, we predicted the excited states of TaX molecules using the MRCI + Q method, accounting for the spin\u2013orbit coupling effects. Several new excited states of these molecules were observed.<\/jats:p>","DOI":"10.1063\/5.0239233","type":"journal-article","created":{"date-parts":[[2024,11,18]],"date-time":"2024-11-18T11:53:03Z","timestamp":1731930783000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":3,"title":["A high-resolution photoelectron spectroscopic and computational study of TaX\u2212 (X = C, N, O)"],"prefix":"10.1063","volume":"161","author":[{"ORCID":"https:\/\/orcid.org\/0009-0001-2007-2007","authenticated-orcid":false,"given":"Xiaolin","family":"Chen","sequence":"first","affiliation":[{"name":"College of Optical, Mechanical and Electrical Engineering, Zhejiang A&F University 1 , Hangzhou 311300,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8820-6753","authenticated-orcid":false,"given":"Shuaiting","family":"Yan","sequence":"additional","affiliation":[{"name":"Department of Physics, State Key Laboratory of Low Dimensional Quantum Physics, Frontier Science Center for Quantum Information, Tsinghua University 2 , Beijing 100084,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9080-4528","authenticated-orcid":false,"given":"Rui","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Physics, State Key Laboratory of Low Dimensional Quantum Physics, Frontier Science Center for Quantum Information, Tsinghua University 2 , Beijing 100084,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3158-1253","authenticated-orcid":false,"given":"Chuangang","family":"Ning","sequence":"additional","affiliation":[{"name":"Department of Physics, State Key Laboratory of Low Dimensional Quantum Physics, Frontier Science Center for Quantum Information, Tsinghua University 2 , Beijing 100084,","place":["China"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2024,11,18]]},"reference":[{"key":"2024111811525939500_c1","doi-asserted-by":"publisher","first-page":"3778","DOI":"10.1039\/d2cs00104g","volume":"52","year":"2023","journal-title":"Chem. 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