Journal of Physical Chemistry A, Vol.103, No.13, 1967-1971, 1999
Approximate quantum mechanical cross sections and rate constants for the H+O-3 atmospheric reaction using novel elastic optimum angle adiabatic approaches
Three-dimensional quantum dynamics computations of cross sections and rate constants for the atmospheric reaction H + O-3 --> O-2 + OH are presented. Using a novel elastic optimum angle adiabatic approach published in a previous paper (Varandas, A. J. C.; Szichman, H. Chem. Phys. Lett. 1998, 295, 113), the calculated cross sections cover the range of translational energies 0.035 E-tr/eV less than or equal to 0.300. Applications of the new approach using both single-path and multiple-path schemes are reported. The results;Ire compared with available classical trajectory and infinite-order-sudden-approximation results. It may be concluded that the calculations obtained from the single-path model give an improved agreement with respect to the sudden ones when compared with the classical trajectory results. In turn, the quantum elastic optimum angle adiabatic multiple-path results show excellent agreement with the same classical results.
Keywords:POTENTIAL-ENERGY SURFACE;REACTION PROBABILITIES;DIMENSIONALQUANTUM;CHEMICAL-KINETICS;ATOM REACTIONS;H-2+OH->H2O+H;COLLISIONS;SCATTERING;DYNAMICS;SYSTEMS