{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,5]],"date-time":"2026-10-05T14:33:10Z","timestamp":1791210790262,"version":"4.1.0"},"reference-count":45,"publisher":"AIP Publishing","issue":"13","funder":[{"name":"CNRS INSU","award":["PCMI"],"award-info":[{"award-number":["PCMI"]}]},{"DOI":"10.13039\/501100002383","name":"King Saud University","doi-asserted-by":"publisher","award":["RGP-VPP-333"],"award-info":[{"award-number":["RGP-VPP-333"]}],"id":[{"id":"10.13039\/501100002383","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2014,10,7]]},"abstract":"<jats:p>The present combined theoretical and experimental investigation concerns the single photoionization of gas-phase acetyl cyanide and the fragmentation pathways of the resulting cation. Acetyl cyanide (AC) is inspired from both the chemistry of cyanoacetylene and the Strecker reaction which are thought to be at the origin of medium sized prebiotic molecules in the interstellar medium. AC can be formed by reaction from cyanoacetylene and water but also from acetaldehyde and HCN or the corresponding radicals. In view of the interpretation of vacuum ultraviolet (VUV) experimental data obtained using synchrotron radiation, we explored the ground potential energy surface (PES) of acetyl cyanide and of its cation using standard and recently implemented explicitly correlated methodologies. Our PES covers the regions of tautomerism (between keto and enol forms) and of the lowest fragmentation channels. This allowed us to deduce accurate thermochemical data for this astrobiologically relevant molecule. Unimolecular decomposition of the AC cation turns out to be very complex. The implications for the evolution of prebiotic molecules under VUV irradiation are discussed.<\/jats:p>","DOI":"10.1063\/1.4896987","type":"journal-article","created":{"date-parts":[[2014,10,8]],"date-time":"2014-10-08T00:31:13Z","timestamp":1412728273000},"update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":10,"title":["VUV photoionization and dissociative photoionization of the prebiotic molecule acetyl cyanide: Theory and experiment"],"prefix":"10.1063","volume":"141","author":[{"given":"A.","family":"Bellili","sequence":"first","affiliation":[{"name":"Universit\u00e9 Paris-Est 1 Laboratoire Mod\u00e9lisation et Simulation Multi Echelle, MSME UMR 8208 CNRS, , 5 bd Descartes, 77454 Marne-la-Vall\u00e9e, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M.","family":"Schwell","sequence":"additional","affiliation":[{"name":"Universit\u00e9s Paris-Est Cr\u00e9teil et Paris Diderot 2 Laboratoire Interuniversitaire des Syst\u00e8mes Atmosph\u00e9riques (LISA), UMR 7583 CNRS, Institut Pierre et Simon Laplace, , 61 Avenue du G\u00e9n\u00e9ral de Gaulle, 94010 Cr\u00e9teil, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Y.","family":"B\u00e9nilan","sequence":"additional","affiliation":[{"name":"Universit\u00e9s Paris-Est Cr\u00e9teil et Paris Diderot 2 Laboratoire Interuniversitaire des Syst\u00e8mes Atmosph\u00e9riques (LISA), UMR 7583 CNRS, Institut Pierre et Simon Laplace, , 61 Avenue du G\u00e9n\u00e9ral de Gaulle, 94010 Cr\u00e9teil, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"N.","family":"Fray","sequence":"additional","affiliation":[{"name":"Universit\u00e9s Paris-Est Cr\u00e9teil et Paris Diderot 2 Laboratoire Interuniversitaire des Syst\u00e8mes Atmosph\u00e9riques (LISA), UMR 7583 CNRS, Institut Pierre et Simon Laplace, , 61 Avenue du G\u00e9n\u00e9ral de Gaulle, 94010 Cr\u00e9teil, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M.-C.","family":"Gazeau","sequence":"additional","affiliation":[{"name":"Universit\u00e9s Paris-Est Cr\u00e9teil et Paris Diderot 2 Laboratoire Interuniversitaire des Syst\u00e8mes Atmosph\u00e9riques (LISA), UMR 7583 CNRS, Institut Pierre et Simon Laplace, , 61 Avenue du G\u00e9n\u00e9ral de Gaulle, 94010 Cr\u00e9teil, France"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"M.","family":"Mogren Al-Mogren","sequence":"additional","affiliation":[{"name":"King Saud University 3 Chemistry Department, Faculty of Science, , P.O. 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