{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T11:24:26Z","timestamp":1753874666351,"version":"3.41.2"},"reference-count":46,"publisher":"AIP Publishing","issue":"22","funder":[{"DOI":"10.13039\/501100003052","name":"Ministry of Trade, Industry and Energy","doi-asserted-by":"publisher","award":["20009826","RS-2023-00265582"],"award-info":[{"award-number":["20009826","RS-2023-00265582"]}],"id":[{"id":"10.13039\/501100003052","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2024,6,14]]},"abstract":"<jats:p>We performed high-level ab\u00a0initio quantum chemical calculations, incorporating higher-order excitations, spin\u2013orbit coupling (SOC), and the Gaunt interaction, to calculate the electron affinities (EAs) of alkaline earth (AE) metal atoms (Ca, Sr, Ba, and Ra), which are notably small. The coupled-cluster singles and doubles with perturbative triples [CCSD(T)] method is insufficient to accurately calculate the EAs of AE metal atoms. Higher-order excitations proved crucial, with the coupled-cluster singles, doubles, and triples with perturbative quadruples [CCSDT(2)Q] method effectively capturing dynamic electron correlation effects. The contributions of SOC (\u0394ESOs) to the EAs calculated using the multireference configuration interaction method with the Davidson correction, including SOC, positively enhance the EAs; however, these contributions are overestimated. The Dirac\u2013Hartree\u2013Fock (DHF)-CCSD(T) method addresses this overestimation and provides reasonable values for \u0394ESO (\u0394ESO\u2212D). Employing additional sets of diffuse and core\u2013valence correlation basis sets is critical for accurately calculating the EAs of AE metal atoms. The contributions of the Gaunt interaction (\u0394EGaunt) to the EAs of AE metal atoms are negligible. Notably, the CCSDT(2)Q with the complete basis set limit + \u0394ESO\u2212D + \u0394EGaunt produced EA values for Ca, Sr, and Ba that closely aligned with experimental data and achieved accuracy exceeding the chemical accuracy. Based on our findings, the accurately proposed EA for Ra is 9.88\u00a0kJ\/mol.<\/jats:p>","DOI":"10.1063\/5.0207127","type":"journal-article","created":{"date-parts":[[2024,6,10]],"date-time":"2024-06-10T10:50:30Z","timestamp":1718016630000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":0,"title":["Quantum chemical calculations of electron affinities of alkaline earth metal atoms (Ca, Sr, Ba, and Ra)"],"prefix":"10.1063","volume":"160","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1214-8822","authenticated-orcid":false,"given":"Eunji","family":"Park","sequence":"first","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jeongmin","family":"Park","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ingyeong","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jungyoon","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wonil","family":"Seo","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rajesh K.","family":"Yadav","sequence":"additional","affiliation":[{"name":"Department of Chemistry and Environmental Science, Madan Mohan Malaviya University of Technology 2 , Gorakhpur 273010, U.P., India"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7783-0200","authenticated-orcid":false,"given":"Joonghan","family":"Kim","sequence":"additional","affiliation":[{"name":"Department of Chemistry, The Catholic University of Korea 1 , Bucheon 14662, Republic of Korea"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2024,6,10]]},"reference":[{"key":"2024061010502483700_c1","doi-asserted-by":"publisher","first-page":"1911","DOI":"10.1103\/physrevlett.75.1911","article-title":"Resonant ionization spectroscopy of Ba\u2212: Metastable and stable ions","volume":"75","year":"1995","journal-title":"Phys. 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