What question did this study set out to answer?

This research aims to calculate the state-to-state reaction probabilities for the reaction between H and H2O.

July 15, 1996The Journal of Chemical Physics127 citations

Quantum state-to-state reaction probabilities for the H+H2O→H2+OH reaction in six dimensions

DZDong H. ZhangDalian Institute of Chemical Physics JLJohn C. LightSchool of the Art Institute of Chicago

Key Points

This research aims to calculate the state-to-state reaction probabilities for the reaction between H and H2O.
Utilized a time-dependent wave packet method to analyze the reaction.
Conducted calculations in full six dimensions using the modified Schatz–Elgersman potential energy surface.
Transferred wave packet coordinates from atom–triatom to diatom–diatom for accurate analysis.
Calculated reaction probabilities for H+H2O transitioning to H2 and OH across various states.
Achieved convergence in reaction flux within the diatom–diatom asymptotic region.
Confirmed the significance of quantum mechanics in predicting reaction outcomes.

Abstract

A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H+H2O(0,0,0)→H2(v1,j1)+OH(v2,j2) reaction for J=0 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions (6D). Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer the wave packet to diatom–diatom Jacobi coordinates after the wave packet moves into the interaction region. Propagation is then carried out in the diatom–diatom Jacobi coordinates until the reaction flux measured in the diatom–diatom asymptotic region is converged.

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