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Related Concept Videos

Rate-Determining Steps03:08

Rate-Determining Steps

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Relating Reaction Mechanisms
In a multistep reaction mechanism, one of the elementary steps progresses significantly slower than the others. This slowest step is called the rate-limiting step (or rate-determining step). A reaction cannot proceed faster than its slowest step, and hence, the rate-determining step limits the overall reaction rate.
The concept of rate-determining step can be understood from the analogy of a 4-lane freeway with a short-stretch of traffic-bottleneck caused due to...
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Reaction Rate02:53

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The rate of reaction is the change in the amount of a reactant or product per unit time. Reaction rates are therefore determined by measuring the time dependence of some property that can be related to reactant or product amounts. Rates of reactions that consume or produce gaseous substances, for example, are conveniently determined by measuring changes in volume or pressure.
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Multi-Step Reactions02:31

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Chemical reactions often occur in a stepwise fashion involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs. Each of the steps in a reaction mechanism is called an elementary reaction. These...
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Measuring Reaction Rates03:09

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Polarimetry finds application in chemical kinetics to measure the concentration and reaction kinetics of optically active substances during a chemical reaction. Optically active substances have the capability of rotating the plane of polarization of linearly polarized light passing through them—a feature called optical rotation. Optical activity is attributed to the molecular structure of substances. Normal monochromatic light is unpolarized and possesses oscillations of the electrical...
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The Integrated Rate Law: The Dependence of Concentration on Time02:39

The Integrated Rate Law: The Dependence of Concentration on Time

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While the differential rate law relates the rate and concentrations of reactants, a second form of rate law called the integrated rate law relates concentrations of reactants and time. Integrated rate laws can be used to determine the amount of reactant or product present after a period of time or to estimate the time required for a reaction to proceed to a certain extent. For example, an integrated rate law helps determine the length of time a radioactive material must be stored for its...
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Reaction Mechanisms03:06

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Chemical reactions often occur in a stepwise fashion, involving two or more distinct reactions taking place in a sequence. A balanced equation indicates the reacting species and the product species, but it reveals no details about how the reaction occurs at the molecular level. The reaction mechanism (or reaction path) provides details regarding the precise, step-by-step process by which a reaction occurs.
For instance, the decomposition of ozone appears to follow a mechanism with two steps:
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Related Experiment Video

Updated: Dec 31, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Phase-space resolved rates in driven multidimensional chemical reactions.

Matthias Feldmaier1, Robin Bardakcioglu1, Johannes Reiff1

  • 1Institut für Theoretische Physik 1, Universität Stuttgart, 70550 Stuttgart, Germany.

The Journal of Chemical Physics
|January 3, 2020
PubMed
Summary

Local manifold analysis (LMA) offers a fast and reliable method for calculating reactant decay rates in complex chemical reactions. This approach significantly reduces computational effort compared to traditional techniques.

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Area of Science:

  • Chemical Dynamics
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Chemical reactions in multidimensional driven systems are complex.
  • Traditional methods for analyzing these reactions are computationally intensive.

Purpose of the Study:

  • To develop a fast and robust method for computing instantaneous reactant decay rates.
  • To investigate chemical reactions in multidimensional driven systems.

Main Methods:

  • Local manifold analysis (LMA) was developed to compute instantaneous decay rates.
  • LMA exploits local properties of stable and unstable manifolds associated with the normally hyperbolic invariant manifold (NHIM).
  • It computes instantaneous flux along saddle-bound trajectories near the activated complex.

Main Results:

  • LMA provides substantial reduction in numerical effort and increased reliability compared to direct ensemble integration.
  • The method assigns an instantaneous flux to every point on the NHIM.
  • Time-averaged fluxes correspond to average rates through local sections containing points on the NHIM.

Conclusions:

  • LMA is a reliable and efficient method for studying chemical reactions in driven systems.
  • The findings show good agreement with direct ensemble integration using recrossing-free dividing surfaces.
  • LMA offers a significant advancement in computational chemistry for reaction rate analysis.