{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,29]],"date-time":"2026-04-29T06:14:03Z","timestamp":1777443243072,"version":"3.51.4"},"reference-count":62,"publisher":"AIP Publishing","issue":"16","funder":[{"name":"National Key Research and Development Program of China","award":["2016YFC0202600"],"award-info":[{"award-number":["2016YFC0202600"]}]},{"name":"National Natural Science Foundation of China and the Chinese Academy of Sciences","award":["U1832192"],"award-info":[{"award-number":["U1832192"]}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["51876199"],"award-info":[{"award-number":["51876199"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["91541112"],"award-info":[{"award-number":["91541112"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2019,4,28]]},"abstract":"<jats:p>Criegee Intermediates (CIs) and their isomer Vinyl Hydroperoxides (VHPs) are crucial intermediates in the ozonolysis of alkenes. To better understand the underlying chemistry of CIs and VHPs, progress has been made to detect and identify them by photoionization mass spectrometric experiments. Further reliable quantitative information about these elusive intermediates requires their photoionization cross sections. The present work systematically investigated the near-threshold absolute photoionization cross-sections for ten C1\u2013C4 CIs and VHPs, i.e., formaldehyde oxide (CH2OO), acetaldehyde oxide (syn-\/anti-CH3CHOO), acetone oxide ((CH3)2COO), syn-CH3-anti-(cis-CH=CH2)COO, syn-CH3-anti-(trans-CH=CH2)COO and vinyl hydroperoxide (CH2CHOOH), 2-hydroperoxypropene (CH2=C(CH3)OOH), syn-CH2 = anti-(cis-CH=CH2)-COOH, syn-CH2 = anti-(trans-CH=CH2)COOH. The adiabatic ionization energies (AIEs) were calculated at the DLPNO-CCSD(T)\/CBS level with uncertainties of less than 0.05 eV. The calculated AIEs for C1\u2013C4 CIs and VHPs vary from 8.75 to 10.0 eV with the AIEs decreasing as the substitutions increase. Franck-Condon factors were calculated with the double Duschinsky approximation and the ionization spectra were obtained based on the calculated ionization energies. Pure electronic photoionization cross sections are calculated by the frozen-core Hartree\u2013Fock (FCHF) approximation. The final determined absolute cross sections are around 4.5\u20136 Mb for the first and second ionization of CIs and 15\u201325 Mb for VHPs. It is found that the addition of a methyl group or an unsaturated vinyl substitution for the CIs does not substantially change the absolute value of their cross sections.<\/jats:p>","DOI":"10.1063\/1.5088408","type":"journal-article","created":{"date-parts":[[2019,4,24]],"date-time":"2019-04-24T16:45:52Z","timestamp":1556124352000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":16,"title":["Calculation of the absolute photoionization cross-sections for C1\u2013C4 Criegee intermediates and vinyl hydroperoxides"],"prefix":"10.1063","volume":"150","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5022-4905","authenticated-orcid":false,"given":"Can","family":"Huang","sequence":"first","affiliation":[{"name":"Center for Combustion Energy and Key Laboratory for Thermal Science and Power Engineering of MOE, Tsinghua University 1 , Beijing 100084, People\u2019s Republic of China"},{"name":"National Synchrotron Radiation Laboratory, University of Science and Technology of China 2 , Hefei, Anhui 230029, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7333-0017","authenticated-orcid":false,"given":"Bin","family":"Yang","sequence":"additional","affiliation":[{"name":"Center for Combustion Energy and Key Laboratory for Thermal Science and Power Engineering of MOE, Tsinghua University 1 , Beijing 100084, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9730-8487","authenticated-orcid":false,"given":"Feng","family":"Zhang","sequence":"additional","affiliation":[{"name":"National Synchrotron Radiation Laboratory, University of Science and Technology of China 2 , Hefei, Anhui 230029, People\u2019s Republic of China"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"317","published-online":{"date-parts":[[2019,4,24]]},"reference":[{"key":"2023062609123161800_c1","doi-asserted-by":"publisher","first-page":"387","DOI":"10.1021\/ar9702740","volume":"31","year":"1998","journal-title":"Acc. 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