Nonadiabatic effects in the H+ H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level

Abstract

Real wave packet propagations were carried out on both a single ground electronic state and two-coupled-electronic states of the title reaction to investigate the extent of nonadiabatic effects on the distinguishable-atom reaction cross sections. The latest diabatic potential matrix of Abrol and Kuppermann [J. Chem. Phys. 116, 1035 (2002)] was employed in the present nonadiabatic quantum state-to-state scattering calculations over a total energy range-from threshold (the zero point of the reagent H2) to 3.0 eV. Based on the assumption that the hydrogen atoms are distinguishable in the collisions where the inelastic and elastic ones are excluded, no significant nonadiabatic effects have been found in the calculations of the full state-to-state integral and differential cross sections up to a total energy of 3.0 eV for product vibrational levels v′ =0, 1, 2, 3. Our results therefore confirm the recent and the previous studies of the geometric phase effects in H+ H2 employing a different diabatic double many-body expansion potential matrix or a different BKMP2 potential energy surface. © 2009 American Institute of Physics.