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- W1513305712 abstract "Using a family of dividing surfaces normal to the minimum energy path for quantum instanton rate constants Y i m i n L i and W i l l i a m H . M i l l e r Department of Chemistry and Kenneth S. Pitzer Center for Theoretical Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720 One of the outstanding issues in the quantum instanton (QI) theory (or any transi- tion state-type theory) for thermal rate constants of chemical reactions is the choice of an appropriate 'dividing surface' (DS) that separates reactants and products. (In the general version of the QI theory, there are actually two dividing surfaces in- volved.) This paper shows one simple and general way for choosing DS's for use in QI Theory, namely using the family of (hyper) planes normal to the minimum energy path ( M E P ) on the potential energy surface at various distances s along it. Here the reaction coordinate is not one of the dynamical coordinates of the system (which will in general be the Cartesian coordinates of the atoms), but rather simply a parameter which specifies the DS. It is also shown how this idea can be implemented for an N- atom system in 3d space in a way that preserves overall translational and rotational invariance. Numerical application to a simple system (the collinear H + H2 reaction) is presented to illustrate the procedure. I. INTRODUCTION T h e specification of a dividing surface (DS) is a critical component of any transition state-like theory for chemical reaction rates. In classical mechanics, for example, transition state theory ( T S T ) gives the exactly correct rate if one can find a D S that no trajectories cross more than once. ~ ( W i t h any other D S , T S T gives a rate constant that is too large.)" @default.
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- W1513305712 date "2006-02-22" @default.
- W1513305712 modified "2023-09-27" @default.
- W1513305712 title "Using a Family of Dividing Surfaces Normal to the Minimum EnergyPath for Quantum Instanton Rate Constants" @default.
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