scholarly journals An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution

2003 ◽  
Vol 119 (21) ◽  
pp. 11285-11297 ◽  
Author(s):  
Radu Iftimie ◽  
Dennis Salahub ◽  
Jeremy Schofield
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Ab Initio ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory

scholarly journals Simulations of long time scale dynamics using the dimer method

2001 ◽  
Vol 677 ◽  
Author(s):  
Graeme Henkelman ◽  
Hannes Jónsson
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Transition State ◽  
Time Scale ◽  
Transition State Theory ◽  
Kinetic Monte Carlo ◽  
Chem Phys ◽  
State Theory ◽  
Kinetic Monte Carlo Method ◽  
Long Time

We have carried out long time scale simulations where the “dimer method” [G. Henkelman and H. Jónsson, J. Chem. Phys. 111, 7010 (1999)] is used to find the mechanism and estimate the rate of transitions within harmonic transition state theory and time is evolved by using the kinetic Monte Carlo method. Unlike traditional applications of kinetic Monte Carlo, the atoms are not assigned to lattice sites and a list of all possible transitions does not need to be specified beforehand. Rather, the relevant transitions are found on the y during the simulation. An application to the diffusion and island formation of Al adatoms on an Al(100) surface is presented.

Recombination of methyl radicals: ab initio potential and transition-state theory calculations

1989 ◽  
Vol 93 (12) ◽  
pp. 4772-4779 ◽  
Author(s):  
Katherine Valenta Darvesh ◽  
Russell J. Boyd ◽  
Philip D. Pacey
Keyword(s):  
Transition State ◽  
Ab Initio ◽  
Transition State Theory ◽  
State Theory ◽  
Methyl Radicals

Reaction rates of BrH+Cl→Br+HCl using semiclassical transition state theory

1994 ◽  
Vol 223 (5-6) ◽  
pp. 459-464 ◽  
Author(s):  
Michael J. Cohen ◽  
Andrew Willetts ◽  
Nicholas C. Handy
Keyword(s):  
Transition State ◽  
Transition State Theory ◽  
Reaction Rates ◽  
State Theory
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