Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level

Chu, Tian-Shu, Han, Ke-Li, Hankel, Marlies, Balint-Kurti, Gabriel G., Kuppermann, Aron and Abrol, Ravinder (2009) Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level. Journal of Chemical Physics, 130 14: 144301.1-144301.9. doi:10.1063/1.3089724

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Author Chu, Tian-Shu
Han, Ke-Li
Hankel, Marlies
Balint-Kurti, Gabriel G.
Kuppermann, Aron
Abrol, Ravinder
Title Nonadiabatic effects in the H+H-2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
Formatted title
Nonadiabatic effects in the H+H2 exchange reaction: Accurate quantum dynamics calculations at a state-to-state level
Journal name Journal of Chemical Physics   Check publisher's open access policy
ISSN 0021-9606
1089-7690
Publication date 2009-04-01
Year available 2009
Sub-type Article (original research)
DOI 10.1063/1.3089724
Open Access Status File (Publisher version)
Volume 130
Issue 14
Start page 144301.1
End page 144301.9
Total pages 9
Editor Marsha I Lester
Place of publication College Park, MD, United States
Publisher American Institute of Physics
Language eng
Subject 3100 Physics and Astronomy
1606 Physical and Theoretical Chemistry
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 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.
Formatted 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.  
Keyword Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Q-Index Code C1
Q-Index Status Confirmed Code
Grant ID 2083308
063-06300510
Institutional Status UQ

 
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