Temperature-Dependent Kinetic Isotope Effects in the Gas-Phase Reaction:  OH + HBr

2001 ◽  
Vol 105 (24) ◽  
pp. 5854-5859 ◽  
Author(s):  
Veronica I. Jaramillo ◽  
Mark A. Smith
Keyword(s):  
Gas Phase ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Phase Reaction ◽  
Temperature Dependent ◽  
Gas Phase Reaction ◽  
Kinetic Isotope

scholarly journals Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevance

2016 ◽  
Vol 195 ◽  
pp. 69-80 ◽  
Author(s):  
Sonia Álvarez-Barcia ◽  
Marie-Sophie Russ ◽  
Jan Meisner ◽  
Johannes Kästner
Keyword(s):  
Gas Phase ◽  
Surface Reaction ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Phase Reaction ◽  
Variational Theory ◽  
Title Reaction ◽  
Interstellar Chemistry ◽  
Kinetic Isotope ◽  
Catalysed Reaction

The title reaction is involved in the formation of ammonia in the interstellar medium. We have calculated thermal rates including atom tunnelling using different rate theories. Canonical variational theory with microcanonically optimised multidimensional tunnelling was used for bimolecular rates, modelling the gas-phase reaction and also a surface-catalysed reaction of the Eley–Rideal type. Instanton theory provided unimolecular rates, which model the Langmuir–Hinshelwood type surface reaction. The potential energy was calculated on the CCSD(T)-F12 level of theory on the fly. We report thermal rates and H/D kinetic isotope effects. The latter have implications for observed H/D fractionation in molecular clouds. Tunnelling causes rate constants to be sufficient for the reaction to play a role in interstellar chemistry even at cryogenic temperature. We also discuss intricacies and limitations of the different tunnelling approximations to treat this reaction, including its pre-reactive minimum.

Measurements of Solvent and Secondary Kinetic Isotope Effects for the Gas-Phase SN2 Reactions of Fluoride with Methyl Halides

1994 ◽  
Vol 116 (8) ◽  
pp. 3609-3610 ◽  
Author(s):  
Richard A. J. O'Hair ◽  
Gustavo E. Davico ◽  
Jale Hacaloglu ◽  
Thuy Thanh Dang ◽  
Charles H. DePuy ◽  
...  
Keyword(s):  
Gas Phase ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Methyl Halides ◽  
Sn2 Reactions ◽  
Kinetic Isotope
Sign in / Sign up

Export Citation Format

Share Document