Nature of the Transition State in Peroxyl Radical Recombination View Full Text


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Article Info

DATE

2003-09

AUTHORS

A. F. Dmitruk, O. M. Zarechnaya, I. A. Opeida

ABSTRACT

We have carried out an ab initio calculation of the potential surface for the reaction CH3O4H → CH2=O + O2 + H2O. We have established the structure of the transition state and studied the dependence of the energy barrier on the size of the basis and whether electron correlation is taken into account. We have studied the electronically excited terms for the participants in this reaction and we have established the mechanism for the formation of chemiluminescence emitters in this reaction. More... »

PAGES

283-287

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Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/b:thec.0000003488.65397.7f

DOI

http://dx.doi.org/10.1023/b:thec.0000003488.65397.7f

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1027841983


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