{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,28]],"date-time":"2026-07-28T03:19:41Z","timestamp":1785208781474,"version":"3.55.0"},"reference-count":49,"publisher":"AIP Publishing","issue":"19","funder":[{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["204748\/2018-6"],"award-info":[{"award-number":["204748\/2018-6"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["306433\/2019-2"],"award-info":[{"award-number":["306433\/2019-2"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2020,5,21]]},"abstract":"<jats:p>In this work, we present a computational investigation on the ionization potentials (IPs) of the formaldehyde dimer, (H2CO)2. Twelve lowest lying IPs (corresponding to the entire valence orbitals) for both C2h and Cs symmetry conformers have been computed at the coupled cluster level of theory using large correlation consistent basis sets with extrapolation to the complete basis set limit and consideration of core electron correlation effects. Specifically, the equation-of-motion ionization potential coupled-cluster with single and double (EOMIP-CCSD) excitations method with the aug-cc-pVXZ and aug-cc-pCVXZ (X = T, Q, and 5) basis sets combined with the Feller\u2013Peterson\u2013Dixon approach was employed, as well as CCSD with perturbative triples [CCSD(T)] with the aug-cc-pVTZ basis sets. In general, excellent agreement was observed from the comparison between the results obtained through the use of these approaches. In addition, the IPs for the formaldehyde monomer were also obtained using such methodologies and the results compared with existing experimental data; excellent agreement was also observed in this case. To the best of our knowledge, this work represents the first of its kind to determine the IPs for all these systems using a high level theory approach and is presented to motivate experimental investigations, e.g., studies involving photoionization, particularly for the formaldehyde dimer. The equilibrium binding energy of the C2h dimer is calculated in this work at the CCSD(T)\/aug-cc-pVTZ level of theory to be \u22124.71 kcal\/mol. At this same level of theory, the equilibrium isomerization energy between C2h and Cs conformers is 0.76 kcal\/mol (Cs conformer being more stable).<\/jats:p>","DOI":"10.1063\/5.0009658","type":"journal-article","created":{"date-parts":[[2020,5,20]],"date-time":"2020-05-20T10:45:25Z","timestamp":1589971525000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":11,"title":["Probing the ionization potentials of the formaldehyde dimer"],"prefix":"10.1063","volume":"152","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2192-7345","authenticated-orcid":false,"given":"Gabriel L. C.","family":"de Souza","sequence":"first","affiliation":[{"name":"Departamento de Qu\u00edmica, Universidade Federal de Mato Grosso 1 , Cuiab\u00e1, Mato Grosso 78060-900, Brazil"},{"name":"Department of Chemistry, Washington State University 2 , Pullman, Washington 99164, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4901-3235","authenticated-orcid":false,"given":"Kirk A.","family":"Peterson","sequence":"additional","affiliation":[{"name":"Department of Chemistry, Washington State University 2 , Pullman, Washington 99164, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"317","published-online":{"date-parts":[[2020,5,20]]},"reference":[{"key":"2023062521252625900_c1","doi-asserted-by":"publisher","first-page":"15491","DOI":"10.1021\/acs.langmuir.9b01787","volume":"35","year":"2019","journal-title":"Langmuir"},{"key":"2023062521252625900_c2","doi-asserted-by":"publisher","first-page":"094304","DOI":"10.1063\/1.5110291","volume":"151","year":"2019","journal-title":"J. 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