Nonadiabatic effects in the H + H2 exchange reaction: accurate quantum dynamics calculations at a state-to-state level.
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 H(2)) 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+H(2) employing a different diabatic double many-body expansion potential matrix or a different BKMP2 potential energy surface.
Chu
Tian-Shu
TS
State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, China. tschu@dicp.ac.cn
Han
Ke-Li
KL
Hankel
Marlies
M
Balint-Kurti
Gabriel G
GG
Kuppermann
Aron
A
Abrol
Ravinder
R