Quantum calculations of the temperature dependence of the rate constant and the equilibrium constant for the NH3 + H ⇌ NH2 + H2 reaction

► Quantum instanton method was applied to calculate temperature dependence of the forward and the reverse reaction: NH3 + H ⇌ NH2 + H2. ► Results for the forward reaction are closer to CVT/μOMT method whereas for the reverse reaction to TDWP method. ► Equilibrium constant was calculated by a quantum method based on path integral Monte Carlo and thermodynamic integration.