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- W2950338441 abstract "The optimised geometries for reactants, intermediates, transition states and possible products for the reaction of NH with NO obtained at the HF/6-31G*, MP2/6-31G* and HF/6-311G** levels of theory and for the reaction of NH with NO2, obtained at the HF/6-31G* and HF/6-311G** levels of theory, are given. HF//HF, MP2//MP2, MP4SDQ//HF and MP4SDQ//MP2 energies are given. Harmonic vibrational frequencies are reported for all species. The calculations suggest that the major product of the reaction of NH + NO should be N2+ OH, as observed experimentally, rather than N2O + H owing to the stability of the HNNO complex. The channel leading to N2O + OH from NH + NO2 should have a positive temperature dependence in contrast to the observed overall negative temperature dependence." @default.
- W2950338441 created "2019-06-27" @default.
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- W2950338441 date "2010-08-23" @default.
- W2950338441 modified "2023-09-26" @default.
- W2950338441 title "ChemInform Abstract: Structures, Energies, and Harmonic Vibrational Frequencies for the Reactions of NH with NO and NO2." @default.
- W2950338441 cites W1985429499 @default.
- W2950338441 doi "https://doi.org/10.1002/chin.199103001" @default.
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