Low‐Temperature Thermal Rate Constants for the Water Formation Reaction H 2 +OH from Rigorous Quantum Dynamics Calculations

2018 ◽  
Vol 130 (40) ◽  
pp. 13334-13337 ◽  
Author(s):  
Ralph Welsch
Keyword(s):  
Low Temperature ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Formation Reaction ◽  
Thermal Rate Constants ◽  
Water Formation

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

2019 ◽  
Vol 21 (31) ◽  
pp. 17054-17062 ◽  
Author(s):  
Ralph Welsch
Keyword(s):  
Rate Constants ◽  
Quantum Dynamics ◽  
Isotope Effects ◽  
Kinetic Isotope Effects ◽  
Approximate Methods ◽  
Close Coupling ◽  
Kinetic Isotope ◽  
Thermal Rate Constants ◽  
Dynamics Simulations

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.

Potential energy construction in the diabatic picture for quantum mechanical rate constants of intermolecular proton transfer

2017 ◽  
Vol 19 (25) ◽  
pp. 16857-16866 ◽  
Author(s):  
Yuta Hori ◽  
Tomonori Ida ◽  
Motohiro Mizuno
Keyword(s):  
Proton Transfer ◽  
Rate Constants ◽  
Quantum Dynamics ◽  
Transfer Reactions ◽  
Quantum Mechanical ◽  
Simple Method ◽  
Thermal Rate Constants ◽  
Intermolecular Proton Transfer ◽  
Proton Transfer Reactions ◽  
Dynamics Simulations

We propose a simple method for potential construction in the diabatic picture and the estimation of thermal rate constants for intermolecular proton transfer reactions using quantum dynamics simulations carried out on the constructed potentials.

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