Accurate 3 dimensional quantum dynamical study of the Ne+H2+→NeH++H reaction

In this work a comprehensive, fully converged coupled states (CS) quantum mechanical (QM) study of the endothermic Ne+H-2(+) ion-molecule reaction is presented. The computed dynamical properties are compared with quasi-classical trajectory (QCT) and with the available experimental data. To this end, the analytical potential energy surface of Pendergast, Heck, Hayes, and Jacquet was employed. The two main features of the dynamical behavior for this system are: (1) the rich structure present in the state-selected integral cross section energy-dependent curves, which may be attributed to resonances surviving the partial wave summation; and (2) the large differences between the quantum and the QCT cross sections which are caused by the inability of classical mechanics to conserve the zero point energy. Also noteworthy are the strong enhancement of the reactivity due to higher vibrational states and the effect of the activated complex, formed during the reaction process, on the angular and the rotational distributions. (C) 1999 American Institute of Physics. [S0021-9606(99)02412-5].