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• W2071707118 startingPage "3307" @default.
• W2071707118 abstract "We describe an investigation of the energetics of the dissociation of ground state hydrazoic acid HN3. The study is limited to the lowest energy spin‐allowed and spin‐forbidden decomposition pathways, namely HN3(X̃ 1A’)→N2(X 1Σg+) +NH(a 1Δ,X 3Σ−) and HN3(X̃ 1A’) →N3(X̃ 2Πg)+H(2S). Complete active space SCF and multireference configuration interaction calculations with large basis sets are used (a) to determine the NNN–H and NN–NH bond dissociation energies of HN3, (b) to locate the geometry of the transition state for the spin‐forbidden decomposition and the corresponding activation energy, and (c) to investigate the magnitude and origin of the exit channel barrier in the spin‐allowed decomposition channel." @default.
• W2071707118 created "2016-06-24" @default.
• W2071707118 creator A5053392592 @default.
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• W2071707118 creator A5064571267 @default.
• W2071707118 creator A5091064363 @default.
• W2071707118 date "1990-09-01" @default.
• W2071707118 modified "2023-09-26" @default.
• W2071707118 title "<i>A</i><i>b</i><i>i</i><i>n</i><i>i</i><i>t</i><i>i</i><i>o</i>study of the energetics of the spin‐allowed and spin‐forbidden decomposition of HN₃" @default.
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• W2071707118 doi "https://doi.org/10.1063/1.458811" @default.
• W2071707118 hasPublicationYear "1990" @default.
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