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Surface reaction kinetics activation energy calculation

Tetrahedral N4 is expected to dissociate into two N2 molecules, but this reaction is forbidden by orbital symmetry. Dunn and Morokuma [33] characterized a transition state for the exothermic dissociation of tetrahedral N4 into two N2 and estimated the activation barrier to be 63 kcal/mol at the CASSCF(12e,12o) level, which indicates that N4 is a metastable species with significant kinetic stability. The calculated potential energy surface of N4 suggests that the low-lying triplet state might cross with the singlet surface (Fig. 3), which could reduce the activation energy barrier to about 30 kcal/mol [29,31,32],... [Pg.409]

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See also in sourсe #XX -- [ Pg.438 ]



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Activation energy calculation

Activation energy surface

Activation energy surface reactions

Activation kinetics

Calculations reactions

Kinetic activity

Kinetics surface reactions

Kinetics surfaces

Reaction energies calculations

Reaction energy surface

Reaction kinetics energy

Surfaces calculations

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