Quantum-classical calculation of cross sections and rate constants for the H2+CN→HCN+H reaction

Initially state-selected cross sections and thermal rate constants for the reaction CN+H2→HCN+H have been calculated using a mixed quantum-classical method: the vibrations of the two reagents are treated quantum mechanically by means of an exact solution of the time-dependent Schrödinger equation, while translational and rotational motions are treated classically. Coupling between quantum and classical degrees of freedom is realized within an effective Hamiltonian approach.