Proton transfer reactions in model condensed-phase environments: Accurate quantum dynamics using the multilayer multiconfiguration time-dependent Hartree approach

2007 ◽  
Vol 127 (14) ◽  
pp. 144503 ◽  
Author(s):  
Ian R. Craig ◽  
Michael Thoss ◽  
Haobin Wang
Keyword(s):  
Proton Transfer ◽  
Condensed Phase ◽  
Quantum Dynamics ◽  
Time Dependent ◽  
Transfer Reactions ◽  
Proton Transfer Reactions

scholarly journals Quantum dynamical theories for proton transfer reactions in condensed phase

2016 ◽  
Vol 46 (10) ◽  
pp. 1039-1049
Author(s):  
Yang Xu ◽  
Qiang Shi ◽  
Linze Song ◽  
Kai Song
Keyword(s):  
Proton Transfer ◽  
Condensed Phase ◽  
Transfer Reactions ◽  
Quantum Dynamical ◽  
Proton Transfer Reactions

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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