On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H2 Reaction
10.1063/1.1840833
Crossref journal-article
AIP Publishing
The Journal of Chemical Physics (317)
Abstract

The statistical—dynamical model formulated in Paper I is applied to the H+H2→H2+H reaction and compared with the exact three-dimensional classical-mechanical computer calculations of reaction cross sections. Encouraging agreement is obtained in the low-to-moderate relative velocity range, without the use of adjustable parameters. At very high velocities the comparison indicates the occurrence of some vibrational nonadiabaticity. Calculations are presently in progress to see if this nonadiabaticity equals that expected from a companion paper on analytical mechanics of certain collisions. Applications are also made to several topics: relations between classical and quantum computer calculations of cross sections, between activation energy and the recently reported threshold energy of reaction (D+H2→DH+H), and tests of activated-complex theory.

Bibliography

Marcus, R. A. (1967). On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H2 Reaction. The Journal of Chemical Physics, 46(3), 959–966.

Authors 1
  1. R. A. Marcus (first)
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Dates
Type When
Created 20 years, 7 months ago (Jan. 5, 2005, 11:35 p.m.)
Deposited 1 year, 6 months ago (Feb. 8, 2024, 8:46 p.m.)
Indexed 1 month, 3 weeks ago (July 2, 2025, 3:28 p.m.)
Issued 58 years, 6 months ago (Feb. 1, 1967)
Published 58 years, 6 months ago (Feb. 1, 1967)
Published Print 58 years, 6 months ago (Feb. 1, 1967)
Funders 0

None

@article{Marcus_1967, title={On the Theory of Chemical-Reaction Cross Sections. II. Application to the H + H2 Reaction}, volume={46}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1840833}, DOI={10.1063/1.1840833}, number={3}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Marcus, R. A.}, year={1967}, month=feb, pages={959–966} }