Search results for "Ion-Molecule Reactions"

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Multiconfigurational second-order perturbation study of the decomposition of the radical anion of nitromethane

2004

The doublet potential energy surfaces involved in the decomposition of the nitromethane radical anion (CH(3)NO(2) (-)) have been studied by using the multistate extension of the multiconfigurational second-order perturbation method (MS-CASPT2) in conjunction with large atomic natural orbital-type basis sets. A very low energy barrier is found for the decomposition reaction: CH(3)NO(2) (-)--[CH(3)NO(2)](-)--CH(3)+NO(2) (-). No evidence has been obtained on the existence of an isomerization channel leading to the initial formation of the methylnitrite anion (CH(3)ONO(-)) which, in a subsequent reaction, would yield nitric oxide (NO). In contrast, it is suggested that NO is formed through the …

Potential Energy SurfacesNitromethaneOrganic CompoundsGeneral Physics and AstronomyOrganic Compounds ; Negative Ions ; Potential Energy Surfaces ; Dissociation ; Ion-Molecule Reactions ; Perturbation Theory ; Density Functional Theory ; SCF CalculationsSCF CalculationsPotential energyDissociation (chemistry)UNESCO::FÍSICA::Química físicaIonIon-Molecule Reactionschemistry.chemical_compoundchemistryComputational chemistryPerturbation TheoryNegative IonsDensity functional theorySymmetry breakingPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]IsomerizationDissociationDensity Functional TheoryChemical decompositionThe Journal of Chemical Physics
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