Computations on quantum-mechanical tunnelling in proton-transfer reactions in solution

1968 ◽  
Vol 64 ◽  
pp. 2823 ◽  
Author(s):  
E. F. Caldin ◽  
G. Tomalin
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Quantum Mechanical ◽  
Proton Transfer Reactions

Perspectives for hybrid ab initio/molecular mechanical simulations of solutions: from complex chemistry to proton-transfer reactions and interfaces

2014 ◽  
Vol 86 (2) ◽  
pp. 105-117 ◽  
Author(s):  
Thomas S. Hofer
Keyword(s):  
Proton Transfer ◽  
Transfer Reactions ◽  
Quantum Mechanical ◽  
Chemical Systems ◽  
Proton Transfer Reactions ◽  
Charge Field ◽  
Complex Chemistry ◽  
Computational Resources ◽  
Solid Liquid ◽  
Mechanical Charge

Abstract As a consequence of the ongoing development of enhanced computational resources, theoretical chemistry has become an increasingly valuable field for the investigation of a variety of chemical systems. Simulations employing a hybrid quantum mechanical/molecular mechanical (QM/MM) molecular dynamics (MD) technique have been shown to be a particularly promising approach, whenever ultrafast (i.e., picosecond) dynamical properties are to be studied, which are in many cases difficult to access via experimental techniques. Details of the quantum mechanical charge field (QMCF) ansatz, an advanced QM/MM protocol, are discussed and simulation results for various systems ranging from simple ionic hydrates to solvated organic molecules and coordination complexes in solution are presented. A particularly challenging application is the description of proton-transfer reactions in chemical simulations, which is a prerequisite to study acidified and basic systems. The methodical requirements for a combination of the QMCF methodology with a dissociative potential model for the description of the solvent are discussed. Furthermore, the possible extension of QM/MM approaches to solid/liquid interfaces is outlined.

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