Quantum-classical calculation of cross sections and rate constants for theH-2+CN -> HCN+H reaction

Initially state-selected cross sections and thermal rate constants for the reaction CN+H-2--> HCN+H have been calculated using a mixed quantum-classic al method: the vibrations of the two reagents are treated quantum mechanica lly by means of an exact solution of the time-dependent Schrodinger equatio n, while translational and rotational motions are treated classically. Coup ling between quantum and classical degrees of freedom is realized within an effective Hamiltonian approach. (C) 2000 American Institute of Physics. [S 0021-9606(00)00138-0].