{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,18]],"date-time":"2026-01-18T11:22:47Z","timestamp":1768735367050,"version":"3.49.0"},"reference-count":41,"publisher":"AIP Publishing","issue":"6","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2001,8,8]]},"abstract":"<jats:p>An ab initio CASPT2\/\/CASSCF study of the A\u20333 ground potential energy surface for the O(3P)+N2O(X\u200a1\u03a3+) reaction has been performed, investigating the two predominant reactive channels. Symmetry breaking is reported for some of the structures. Rate constants are calculated by means of the transition state theory yielding values in almost quantitative agreement with experiment for the 2 NO(X\u200a2\u03a0) channel, but at variance with experiment for the N2(X\u200a1\u03a3g+)+O2(X\u200a3\u03a3g\u2212) one. A preliminary study on the possible existence of surface crossings (3A\u2033\u20131A\u2032,\u2008A\u20333\u20131A\u2033, and A\u20333\u20133A\u2032 intersections) reveals that more efforts are warranted to fully explain the origin of this discrepancy.<\/jats:p>","DOI":"10.1063\/1.1381010","type":"journal-article","created":{"date-parts":[[2002,7,26]],"date-time":"2002-07-26T08:44:22Z","timestamp":1027673062000},"page":"2540-2549","update-policy":"https:\/\/doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":19,"title":["<i>Ab initio<\/i> ground potential energy surface (3A\u2033) for the O(3P)+N2O reaction and kinetics study"],"prefix":"10.1063","volume":"115","author":[{"given":"Miguel","family":"Gonz\u00e1lez","sequence":"first","affiliation":[{"name":"Departament de Qu\u0131\u0301mica F\u0131\u0301sica i Centre de Recerca en Qu\u0131\u0301mica Te\u00f2rica, Universitat de Barcelona, C\/ Mart\u0131\u0301 i Franqu\u00e8s, 1.\u200908028\u2009Barcelona, Spain"}]},{"given":"Rosendo","family":"Valero","sequence":"additional","affiliation":[{"name":"Departament de Qu\u0131\u0301mica F\u0131\u0301sica i Centre de Recerca en Qu\u0131\u0301mica Te\u00f2rica, Universitat de Barcelona, C\/ Mart\u0131\u0301 i Franqu\u00e8s, 1.\u200908028\u2009Barcelona, Spain"}]},{"given":"R.","family":"Say\u00f3s","sequence":"additional","affiliation":[{"name":"Departament de Qu\u0131\u0301mica F\u0131\u0301sica i Centre de Recerca en Qu\u0131\u0301mica Te\u00f2rica, Universitat de Barcelona, C\/ Mart\u0131\u0301 i Franqu\u00e8s, 1.\u200908028\u2009Barcelona, Spain"}]}],"member":"317","reference":[{"key":"2024020619594838600_r1","doi-asserted-by":"crossref","first-page":"6013","DOI":"10.1021\/jp994471n","volume":"104","year":"2000","journal-title":"J. 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