Kinetic isotope effects in the gas-phase reaction of hydroxyl radicals with ethylene in the temperature range 343-1173 K and 1-atm pressure

1988 ◽  
Vol 92 (13) ◽  
pp. 3828-3833 ◽  
Author(s):  
Andong Liu ◽  
William A. Mulac ◽  
Charles D. Jonah
Keyword(s):  
Gas Phase ◽  
Hydroxyl Radicals ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Temperature Range ◽  
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.

scholarly journals Kinetics of the gas-phase reaction of hydroxyl radicals with trimethyl phosphate over the 273–837 K temperature range

RSC Advances ◽  
2021 ◽  
Vol 11 (23) ◽  
pp. 14121-14131
Author(s):  
P. V. Koshlyakov ◽  
D. A. Barkova ◽  
I. E. Gerasimov ◽  
E. N. Chesnokov ◽  
Xiaokai Zhang ◽  
...  
Keyword(s):  
Gas Phase ◽  
Hydroxyl Radicals ◽  
Rate Constant ◽  
Phase Reaction ◽  
Trimethyl Phosphate ◽  
Gas Phase Reaction ◽  
Temperature Range ◽  
P Rate ◽  
Kinetics Of

Rate constant of reaction 1 at 1 bar, over the temperature range 273–837 K.

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