scholarly journals Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H2 + OH on a high-level PES

2018 ◽  
Vol 148 (20) ◽  
pp. 204304 ◽  
Author(s):  
Ralph Welsch
Keyword(s):  
Rate Constants ◽  
Quantum Dynamics ◽  
Close Coupling ◽  
Formation Reaction ◽  
Thermal Rate Constants ◽  
Water Formation ◽  
Dynamics Calculation ◽  
High Level

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.

AN ACCURATE QUANTUM DYNAMICS STUDY OF THE N+OH REACTION

2008 ◽  
Vol 07 (04) ◽  
pp. 607-613 ◽  
Author(s):  
MEI-HUA GE ◽  
TIAN-SHU CHU ◽  
KE-LI HAN
Keyword(s):  
Quantum Dynamics ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Time Dependent ◽  
Experimental Measurements ◽  
Close Coupling ◽  
Total Reaction ◽  
Thermal Rate Constants ◽  
Quantum Wave ◽  
The Difference

Using time-dependent quantum wave packet method, the total reaction probabilities and thermal rate constants (TRC) are calculated for the exoergic reaction N+OH on the 3A″ potential energy surface (Guadagnini R, Schatz GC, Walch SP, J Chem Phys102:774, 1995) under both coupled-state or centrifugal sudden (CS) approximation and Coriolis-coupled or close-coupling (CC) approach. As a result, the difference between CS and CC total reaction probabilities gets more prominent when the value of total angular momentum J increases. As for TRC, the calculated results are in excellent agreement with earlier experimental measurements.

QUANTITATIVE QUANTUM DYNAMICS CALCULATION OF H2 + CH3 → H + CH4 REACTION

2002 ◽  
Vol 01 (01) ◽  
pp. 25-29 ◽  
Author(s):  
YI M. LI ◽  
JOHN Z. H. ZHANG
Keyword(s):  
Potential Energy ◽  
Chemical Reaction ◽  
Quantum Dynamics ◽  
Degrees Of Freedom ◽  
Energy Surface ◽  
Six Degrees Of Freedom ◽  
Dynamics Calculation ◽  
High Level ◽  
Microscopic Reaction ◽  
Svrt Model

We report in this paper quantum dynamics calculation of state-selected reaction probabilities for a benchmark chemical reaction H 2 + CH 3 → H + CH 4 on an ab initio potential energy surface. The quantum dynamics calculation is based on the recently developed semirigid vibrating rotor target (SVRT) model and involves six degrees of freedom. The present result is the first such high-level quantum dynamics calculation of microscopic reaction probability for a chemical reaction between two molecules with at least one of the reagents being larger than a diatomic molecule.

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.

Sign in / Sign up

Export Citation Format

Share Document