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Equilibrium Spatial Distribution Function of Reaction Coordinates

机译:Equilibrium Spatial Distribution Function of Reaction Coordinates

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A newly derived partial differential equation for the temperaturehyphen;dependent spatial distribution function of quantumhyphen;statistical mechanics is applied to the case of calculating the spatial distribution function along reaction coordinates for a system at equilibrium. In the limit where Planck's constant tends to zero, it is shown that the partial differential equation yields the classical formula for the probability that the chemical complex is at a specified region of reaction coordinates. Explicit formulas are given for the quantum correction to the probability density as a function of temperature for stable chemical complexes, whose total energy is negative, and for unstable chemical complexes, whose total energy is positive.

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