Quantum dynamics of the three-dimensional F+H2 reaction. II: Scattering wave function density and flux analysis

Further analysis of the quantum dynamics of the three-dimensional F+H2→FH+H reaction for total angular momentum J=0 focuses on the properties of the total scattering wave function. After assembling the scattering wave function (as outlined in the previous paper), we study throughout the interaction...

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Bibliographic Details
Published in:The Journal of chemical physics 1984-08, Vol.81 (4), p.1704-1715
Main Authors: MCNUTT, J. F, WYATT, R. E, REDMON, M. J
Format: Article
Language:English
Subjects:
Atomic and molecular collision processes and interactions
Atomic and molecular physics
Exact sciences and technology
Physics
Scattering of atoms, molecules and ions
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Summary:Further analysis of the quantum dynamics of the three-dimensional F+H2→FH+H reaction for total angular momentum J=0 focuses on the properties of the total scattering wave function. After assembling the scattering wave function (as outlined in the previous paper), we study throughout the interaction region the wave function probability density and flux. In order to present 3D figures, two different 2D projections of the wave function are utilized—constant s planes and constant m planes. Salient topological features are noted and compared at system energies below, on, and above the 0.36 eV resonance. Quantum whirlpools (which are quite sensitive to the total energy) are located in the reactant and product valleys.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.447896