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Author(s):   Arenas, J.F.; Marcos, J.I.; Lopez,-Tocon, I.; Otero, J.C.; Soto, J.
Title:   Potential-Energy Surfaces Related to the Thermal Decomposition of Ethyl Azide: The Role of Intersystem Crossings
Journal:   J. Chem. Phys.
Volume:   113
Page(s):   2282 - 2289
Year:   2000
Reference type:   Journal article
Squib:   2000ARE/MAR2282-2289

Reaction:   CH3CH2N(.) → CH3CN + H2 + N2
Reaction order:   1
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Optimized geometry parameters obtained at CAS/6-31G* and CAS/cc-pVDZ levels. Both singlet and triplet surfaces relevant to the thermal decomposition of ethyl azide discussed.

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