화학공학소재연구정보센터
Journal of Chemical Physics, Vol.119, No.14, 7156-7162, 2003
Quantum wave packet dynamics of the 1 (3)A'' N(S-4)+NO((X)over-tilde(2)Pi)-> N-2((X)over-tilde (1)Sigma(+)(g))+O(P-3) reaction
We present the quantum dynamics of the title reaction using the Gray-Balint-Kurti wave-packet (WP) method, several NO vibro-rotational levels, product coordinates, and an asymptotic analysis. We calculate accurate reaction probabilities at J=0, estimate those at J>0 via a capture model, and discuss the reaction mechanism analyzing the WP time evolution. We also obtain cross sections and rate constants. The potential is barrier-less and thus both probabilities and cross sections do not have a collision-energy (E-col) threshold. The probabilities present many sharp resonances, due to the E-col redistribution on the NNO-internal and N-2-product degrees of freedom. The reaction is stereo-specific and occurs via a bent abstraction mechanism. The cross sections decrease with E-col, in agreement with the expected behavior for threshold-less reactions. The present values of the rate constant support previous and less accurate calculations, and are in excellent agreement with laboratory experimental data. This confirms the accuracy of the present 1 (3)A" PES. (C) 2003 American Institute of Physics.