DOI: 10.1063/1.457650. Quantum reactive scattering via the <i>S</i>-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H

Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H

10.1063/1.457650

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A comprehensive survey of the quantum scattering methodology that results from applying the S-matrix version of the Kohn variational principle to the reactive scattering formulation given by Miller [J. Chem. Phys. 50, 407 (1969)] is presented. Results of calculations using this approach are reported for the reaction D+H2 →HD+H. The 3-d calculations include total angular momentum values from J=0 up to 31 in order to obtain converged integral and differential cross sections over a wide range of energy (0.4–1.35 eV total energy). Results are given for reaction probabilities for individual values of J, integral and differential cross sections for a number of energies, and state-to-state rate constants (i.e., a Boltzmann average over translational energy), and comparisons are made to a variety of different experimental results. A particularly interesting qualitative feature which is observed in the calculations is that the energy dependence of the differential cross section in the backward direction (θ=180°) shows a resonance structure (due to a short-lived DH2 collision complex) which is very similar to that in the J=0 reaction probability. This resonance structure does not appear in the energy dependence of the integral cross section, being averaged out by the sum over J.

Bibliography

Zhang, J. Z. H., & Miller, W. H. (1989). Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 âHD+H. The Journal of Chemical Physics, 91(3), 1528â1547.

Authors 2

John Z. H. Zhang (first)
William H. Miller (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 9:12 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 5:33 a.m.)
Indexed	1 month, 2 weeks ago (July 20, 2025, 12:04 a.m.)
Issued	36 years, 1 month ago (Aug. 1, 1989)
Published	36 years, 1 month ago (Aug. 1, 1989)
Published Print	36 years, 1 month ago (Aug. 1, 1989)

Funders 0

None

BibTeX

@article{Zhang_1989, title={Quantum reactive scattering via the S-matrix version of the Kohn variational principle: Differential and integral cross sections for D+H2 →HD+H}, volume={91}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.457650}, DOI={10.1063/1.457650}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhang, John Z. H. and Miller, William H.}, year={1989}, month=aug, pages={1528–1547} }

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