Ab initio study on the dynamical properties of the hydrogen abstraction reaction NH₂ + OH → NH + H₂O

Abstract.

 The geometry of the transition state of the title reaction was optimized at the unrestricted Hartree–Fock, the spin-unrestricted second-order Møller–Plesset, and the spin-unrestricted quadratic configuration interaction with all single and double substitutions levels of theory. The changes in the geometry, the bound vibrational modes, and the potential energy along the minimum energy path are discussed. Variational transition-state theory rate constants calculated with the tunneling and curvature effect correction agree very well with the experimental values.