Physics – Chemical Physics
Scientific paper
2003-09-30
Physics
Chemical Physics
15 pages, 9 figures. To appear in J. Chem. Phys
Scientific paper
10.1063/1.1622653
In this article, we propose an efficient method for sampling the relevant state space in condensed phase reactions. In the present method, the reaction is described by solving the electronic Schr\"{o}dinger equation for the solute atoms in the presence of explicit solvent molecules. The sampling algorithm uses a molecular mechanics guiding potential in combination with simulated tempering ideas and allows thorough exploration of the solvent state space in the context of an ab initio calculation even when the dielectric relaxation time of the solvent is long. The method is applied to the study of the double proton transfer reaction that takes place between a molecule of acetic acid and a molecule of methanol in tetrahydrofuran. It is demonstrated that calculations of rates of chemical transformations occurring in solvents of medium polarity can be performed with an increase in the cpu time of factors ranging from 4 to 15 with respect to gas-phase calculations.
Iftimie Radu
Salahub Dennis
Schofield Jeremy
No associations
LandOfFree
An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.
If you have personal experience with An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and An efficient Monte Carlo method for calculating ab initio transition state theory reaction rates in solution will most certainly appreciate the feedback.
Profile ID: LFWR-SCP-O-280389