Detailed Kinetic Model for the Thermal Decomposition of Hydrazine Nitrate in Nitric Acid Solution Based on Quantum Chemistry Calculations Combined with the Polarizable Continuum Model
Abstract:The decomposition mechanism of hydrazine
nitrate in nitric acid
solutions was investigated using quantum chemistry calculations combined
with the polarizable continuum model at the CBS-QB3//ωB97X-D/SMD
level of theory. These calculations provided a detailed kinetic model
incorporating rate coefficients and thermodynamic data. Rate coefficients
were determined using traditional transition state theory, while diffusion-limited
reactions were modeled based on the Einstein–Stokes equations.
The resulting model com… Show more
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