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dc.contributor.authorZhu, Jzh_CN
dc.contributor.authorCao, ZXzh_CN
dc.contributor.authorZhang, Qzh_CN
dc.contributor.author朱军zh_CN
dc.date.accessioned2013-12-12T02:12:27Z
dc.date.available2013-12-12T02:12:27Z
dc.date.issued2003-08-08zh_CN
dc.identifier.citationChemical Physics Letters, 2003,377184-188zh_CN
dc.identifier.issn0009-2614zh_CN
dc.identifier.otherWOS:000184680000030zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/62143
dc.description.abstractPlausible mechanisms for reactions of the ionized O-3 with N-2 are studied by DFT and electron correlation methods. Calculations show that formation of the primary products O-2(+) + N2O and N2O+ + O-2 arises from an intermediate [O-2...ON2](+) in the ground state and its charge-transfer excited state, respectively. New routes to NO2 + NO+ through an intermediate [ON2...O-2](+) and to [ON...NO](+) + O-2 via the reactions of O-3(+) with N2O are proposed. The former has a high barrier, while the latter is facile process with a small barrier of 20 kJ mol(-1) and a huge exothermicity of 502 kJ mol-1. (C) 2003 Elsevier B.V. All rights reserved.zh_CN
dc.language.isoen_USzh_CN
dc.source.urihttp://dx.doi.org/10.1016/S0009-2614(03)01131-Xzh_CN
dc.subjectPOTENTIAL-ENERGY SURFACEzh_CN
dc.subjectNITROUS-OXIDEzh_CN
dc.subjectNITRIC-OXIDEzh_CN
dc.subjectAB-INITIOzh_CN
dc.subjectN2O3zh_CN
dc.subjectNMzh_CN
dc.subjectPHOTODISSOCIATIONzh_CN
dc.subjectSPECTROSCOPYzh_CN
dc.subjectIONIZATIONzh_CN
dc.subjectPHOTOLYSISzh_CN
dc.titleTheoretical study on reactions of O-3(+) and N-2: novel routes to dinitrogen bond activationzh_CN
dc.typeArticlezh_CN


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