{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,29]],"date-time":"2026-09-29T10:44:22Z","timestamp":1790678662019,"version":"4.1.0"},"reference-count":112,"publisher":"AIP Publishing","issue":"24","funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1954270"],"award-info":[{"award-number":["CHE-1954270"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["CHE-1664325"],"award-info":[{"award-number":["CHE-1664325"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2023,6,28]]},"abstract":"<jats:p>The millimeter-wave rotational spectrum of ketene (H2C=C=O) has been collected and analyzed from 130 to 750\u00a0GHz, providing highly precise spectroscopic constants from a sextic, S-reduced Hamiltonian in the Ir representation. The chemical synthesis of deuteriated samples allowed spectroscopic measurements of five previously unstudied ketene isotopologues. Combined with previous work, these data provide a new, highly precise, and accurate semi-experimental (reSE) structure for ketene from 32 independent moments of inertia. This reSE structure was determined with the experimental rotational constants of each available isotopologue, together with computed vibration\u2013rotation interaction and electron-mass distribution corrections from coupled-cluster calculations with single, double, and perturbative triple excitations [CCSD(T)\/cc-pCVTZ]. The 2\u03c3 uncertainties of the reSE parameters are \u22640.0007 \u00c5 and 0.014\u00b0 for the bond distances and angle, respectively. Only S-reduced spectroscopic constants were used in the structure determination due to a breakdown in the A-reduction of the Hamiltonian for the highly prolate ketene species. All four reSE structural parameters agree with the \u201cbest theoretical estimate\u201d (BTE) values, which are derived from a high-level computed re structure [CCSD(T)\/cc-pCV6Z] with corrections for the use of a finite basis set, the incomplete treatment of electron correlation, relativistic effects, and the diagonal Born\u2013Oppenheimer breakdown. In each case, the computed value of the geometric parameter lies within the statistical experimental uncertainty (2\u03c3) of the corresponding semi-experimental coordinate. The discrepancies between the BTE structure and the reSE structure are 0.0003, 0.0000, and 0.0004 \u00c5 for rC\u2013C, rC\u2013H, and rC\u2013O, respectively, and 0.009\u00b0 for \u03b8C\u2013C\u2013H.<\/jats:p>","DOI":"10.1063\/5.0154770","type":"journal-article","created":{"date-parts":[[2023,6,24]],"date-time":"2023-06-24T19:44:11Z","timestamp":1687635851000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":16,"title":["Improved semi-experimental equilibrium structure and high-level theoretical structures of ketene"],"prefix":"10.1063","volume":"158","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-3762-1842","authenticated-orcid":false,"given":"Houston H.","family":"Smith","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9385-8078","authenticated-orcid":false,"given":"Brian J.","family":"Esselman","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8204-2770","authenticated-orcid":false,"given":"Samuel A.","family":"Wood","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Wisconsin\u2013Madison 1 , Madison, Wisconsin 53706, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2345-9781","authenticated-orcid":false,"given":"John F.","family":"Stanton","sequence":"additional","affiliation":[{"name":"Quantum Theory Project, Departments of Physics and Chemistry, University of Florida 2 , Gainesville, Florida 32611, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0865-4693","authenticated-orcid":false,"given":"R. 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