Abstract
Abstract Reaction of the hydrogen atom with hydrazoic acid HN3 in the gas phase has been investigated theoreticallly. Tracing of the reaction path by the SCF procedure based on the 6-31G (d,p) basis functions has shown that the reaction proceeds through an initial rate-determining hydrogen atom addition to HN3 giving a doublet radical H2N3, which is subsequently self-decomposed into NH2 + N2. The barrier height for the initial addition step calculated by the MRD-CI method employing the [4s2p1d] basis sets is 21 kJ mol−1 (with the vibrational zero-point energy correction). The bimolecular rate constants for the overall reaction calculated by the conventional transition state theory combined with appropriate tunneling corrections are found to agree well with the experimental data reported over the temperature range 300 to 500 K.
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