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.

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.