Kinetic isotope effects in the water forming reaction H2/D2 + OH from rigorous close-coupling quantum dynamics simulations-Reference-Cited by-同舟云学术

Kinetic isotope effects in the water forming reaction H2/D2 + OH from rigorous close-coupling quantum dynamics simulations

Published:2019 Issue:31 Volume:21 Page:17054-17062
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Welsch Ralph¹²³⁴⁵^ORCID

Affiliation:

1. Center for Free-Electron Laser Science

2. DESY

3. 22607 Hamburg

4. Germany

5. The Hamburg Centre for Ultrafast Imaging

Abstract

Rigorous quantum dynamics simulations of thermal rate constants and kinetic isotope effects for the water-forming H₂/D₂ + OH reaction are presented, which show increased tunneling below 300 K and can serve as benchmarks for approximate methods.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2019/CP/C9CP02323B

Reference92 articles.

1. Oxygen chemistry of shocked interstellar clouds. I - Rate constants for thermal and nonthermal internal energy distributions

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4. Water formation at low temperatures by surface O2 hydrogenation II: the reaction network

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