{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,2]],"date-time":"2025-11-02T19:47:16Z","timestamp":1762112836418},"reference-count":85,"publisher":"AIP Publishing","issue":"5","content-domain":{"domain":["pubs.aip.org"],"crossmark-restriction":true},"short-container-title":[],"published-print":{"date-parts":[[2003,8,1]]},"abstract":"<jats:p>We report a new multi-sheeted double many-body expansion potential energy surface that reproduces most known topological features of the title system. Near spectroscopic accuracy is conveyed to the ground-state sheet of 2A1\u2008(1\u200a2A\u2032 in Cs) symmetry in the vicinity of the minimum by merging it with a spectroscopically determined Taylor-series-expansion-type form via a novel multiple energy-switching scheme. A high energy ridge for C2v insertion of N(4S) into O2(X\u200a3\u03a3g\u2212) has also been imposed to mimic the result of accurate ab initio complete active space self-consistent field and second-order perturbation theory on CAS wave function calculations carried out for such geometries. This ridge decreases for Cs geometries yielding a minimum barrier height for the N+O2 reaction of 0.273 eV at a bent N\u2013O\u2013O structure defined by RNO=3.107a0,\u2008ROO=2.513a0, and \u2220NOO=113.5\u2009deg. Both the location and height of this barrier are in good agreement with existing ab initio calculations and the recommended values. Another salient feature is a shallow minimum on the \u00c3\u200a2B2 potential energy surface that is separated from the absolute X\u0303\u200a2A1 minimum by a conical intersection. Such a feature is accurately predicted by the newly reported ab initio calculations and well mimicked by the global double many-body expansion\/energy-switching potential energy surface here reported. This is therefore commended both for spectroscopic and reactive dynamics studies on the title system. A final comment in relation to the conical intersection and the energy-switching scheme goes to the expected accuracy of current approaches for spectroscopically determined effective single-valued forms.<\/jats:p>","DOI":"10.1063\/1.1586911","type":"journal-article","created":{"date-parts":[[2003,7,17]],"date-time":"2003-07-17T22:20:00Z","timestamp":1058480400000},"page":"2596-2613","update-policy":"http:\/\/dx.doi.org\/10.1063\/aip-crossmark-policy-page","source":"Crossref","is-referenced-by-count":47,"title":["A realistic multi-sheeted potential energy surface for NO2(2A\u2032) from the double many-body expansion method and a novel multiple energy-switching scheme"],"prefix":"10.1063","volume":"119","author":[{"given":"A. J. 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