S. Mahapatra et N. Sathyamurthy, RESONANCES IN HE-2(+)-]HEH++H REACTION IN 3-DIMENSIONS - ENERGY-RESOLVED TOTAL REACTION PROBABILITIES BY THE TIME-DEPENDENT WAVE-PACKET METHOD(H), The Journal of chemical physics, 107(17), 1997, pp. 6621-6626
Vib-rotational state-selected and energy resolved total reaction proba
bilities for the title reaction in three dimensions are calculated on
the McLaughlin-Thompson-Joseph-Sathyamurthy potential energy surface,
by the time-dependent wave packet (WP) method for the total angular mo
mentum J=0. The probabilities as obtained by the time-energy mapping o
f the reactive flux of the WP across a dividing surface in the asympto
tic product channel reveal a large number of narrow resonances, in agr
eement with the time-independent quantum mechanical results available
in the literature. While initial vibrational excitation of H-2(+) is s
hown, in general, to enhance the reaction probability considerably, in
agreement with the experimental observations, rotational excitation h
as only a marginal influence. (C) 1997 American Institute of Physics.
[S0021-9606(97)00841-6].