Journal of Chemical Physics, Vol.105, No.23, 10380-10386, 1996
A 3-Dimensional Quantum-Mechanical Study of the Nh+no Reactions
In this article is described a three-dimensional quantum mechanical study within the nonreactive infinite order sudden approximation (IOSA) of the title system. The study was performed using a recently introduced global potential energy surface [J. Chem. Phys. 102, 6696 (1995)]. Integral total cross sections for the two separate products, namely, N2O+H and N-2+OH, were calculated as a function of kinetic energy in the range 0.05-0.50 eV. Our main findings are (a) the overall cross sections and the cross sections for N2O+H are only mildly dependent on the energy; (b) the cross sections for N-2+OH, in contrast to those for N2O+H, depend on the energy and increase as the energy increases; (c) the yield of N2O+H is about 80-90% of the total yield, in accordance with experiment; (d) the overall cross sections are about 1 to 3 times smaller than the quasiclassical-trajectory ones and about 5 to 15 times smaller than the experimental ones.
Keywords:POTENTIAL-ENERGY SURFACE;CROSS-SECTIONS;REACTION PROBABILITIES;RATE CONSTANTS;SCATTERING CALCULATIONS;CHEMICAL-REACTIONS;NO;NH;SYSTEM;H-2+OH-)H2O+H