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A detailed three-dimensional time-dependent quantum dynamical study of the He+H2+(v=0–3,j=0)→HeH++H reaction is reported for different vibrational v states of H2+ in its ground rotational (j=0) state over a range of translational Etrans energies on an accurate ab initio potential energy surface published by Palmieri et al. Plots of reaction probability as a function of total energy E reveal a large number of oscillations indicating the presence of a number of reactive scattering resonances. When averaged over total angular momentum J, some of the oscillations survive, indicating that they may be amenable to experimental observation. A comparison of our present results with our earlier results on the McLaughlin–Thompson–Joseph–Sathyamurthy surface and the experimental results from different research groups reveal a good deal of agreement as well as some discrepancies between theory and experiment at the level of state-selected gas phase dynamics. © 2005 American Institute of Physics. [ABSTRACT FROM AUTHOR]

A global analytical potential energy surface for the ground state of H3- has been constructed by fitting an analytic function to the ab initio potential energy values computed using coupled cluster singles and doubles with perturbative triples [CCSD(T)] method and Dunning’s augmented correlation consistent polarized valence triple zeta basis set. Using this potential energy surface, time-dependent quantum mechanical wave packet calculations were carried out to calculate the reaction probabilities (PR) for the exchange reaction H-+H2(v,j)→H2+H-, for different initial vibrational (v) and rotational (j) states of H2, for total angular momentum equal to zero. With increase in v, the number of oscillations in the PR(E) plot increases and the oscillations become more pronounced. While PR increases with increase in rotational excitation from j=0 to 1, it decreases with further increase in j to 2 over a wide range of energies. In addition, rotational excitation quenches the oscillations in PR(E) plots. © 2004 American Institute of Physics. [ABSTRACT FROM AUTHOR]