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Related Concept Videos

Reaction Quotient02:35

Reaction Quotient

The status of a reversible reaction is conveniently assessed by evaluating its reaction quotient (Q). For a reversible reaction described by m A + n B ⇌ x C + y D, the reaction quotient is derived directly from the stoichiometry of the balanced equation as
Multi-Step Reactions02:31

Multi-Step Reactions

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...
Chemical Reactions02:26

Chemical Reactions

A balanced chemical equation provides the information of chemical formulas of the reactants and products involved in the chemical change. A reaction’s stoichiometry helps predict how much of the reactant is needed to produce the desired amount of product, or in some cases, how much product will be formed from a specific amount of the reactant.
The relative amounts of reactants and products represented in a balanced chemical equation are often referred to as stoichiometric amounts. However, in...
Chemical Reactions01:19

Chemical Reactions

A chemical reaction is a process by which the bonds in the atoms of substances are rearranged to generate new substances. Matter cannot be created or destroyed in a chemical reaction—the same type and number of atoms that make up the reactants are still present in the products. Merely, the rearrangement of chemical bonds produces new compounds.
Chemical Reactions Rearrange Atoms into New Substances
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Measuring Reaction Rates03:09

Measuring Reaction Rates

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 field in...
Reaction Mechanisms: Rate-limiting Step Approximation01:29

Reaction Mechanisms: Rate-limiting Step Approximation

The rate-determining step, or RDS, in a chemical reaction is the slowest step that determines the overall reaction rate. It is identified by using the observed rate law and typically involves approximation methods like the RDS approximation or the steady-state approximation.In the RDS approximation, also known as the rate-limiting-step or equilibrium approximation, the reaction mechanism consists of one or more reversible reactions near equilibrium, followed by a slower RDS, and then one or...

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Reaction Kinetics and Combustion Dynamics of I4O9 and Aluminum Mixtures
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Published on: November 7, 2016

Toward Quantitative Reaction Dynamics of O3.

Raidel Martin Barrios1, Abhirami Vijayakumar1, Jingchun Wang1

  • 1Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

The Journal of Physical Chemistry Letters
|June 18, 2026
PubMed
Summary

This study characterizes O(3P) + O2 collisions using a detailed potential energy surface. It accurately captures isotope exchange rate temperature dependence, improving upon prior simulations.

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U2O5 Film Preparation via UO2 Deposition by Direct Current Sputtering and Successive Oxidation and Reduction with Atomic Oxygen and Atomic Hydrogen
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Published on: February 21, 2019

Area of Science:

  • Chemical Physics
  • Quantum Chemistry
  • Atmospheric Chemistry

Background:

  • Ozone (O3) formation and destruction are critical atmospheric processes.
  • Understanding the dynamics of oxygen atom and molecule collisions is essential for atmospheric modeling.
  • Previous theoretical studies of O + O2 reactions had limitations in accuracy and scope.

Purpose of the Study:

  • To characterize the reaction dynamics of O(3P) + O2(3Σg-) collisions.
  • To develop and utilize a high-level ab initio potential energy surface (PES) for accurate simulations.
  • To investigate isotope effects in atom exchange reactions and dissociation pathways.

Main Methods:

  • High-level multi-reference configuration interaction with single and double excitations plus a perturbative estimate of quadruple excitations (MRCI+Q) calculation with an augmented correlation-consistent basis set of quadruple zeta quality (aug-cc-pVQZ) was employed.
  • The potential energy surface (PES) was represented using a reproducing kernel Hilbert space method.
  • Quantum dynamics calculations were performed to determine reaction rates and temperature dependencies for isotopic variants of oxygen.

Main Results:

  • The calculated rates for O(16O) + O2 and O(18O) + O2 atom exchange reactions showed a negative temperature dependence, consistent with experimental observations.
  • The ratio of isotopic exchange rates R(T) = k8exch(T)/k6exch(T) was accurately reproduced, exhibiting a maximum around 300 K.
  • Dissociation reaction rates were improved, being lower by approximately one order of magnitude compared to experiments, and suggesting an electronic degeneracy factor gediss favoring lower values.

Conclusions:

  • The study provides a more accurate theoretical description of O + O2 collision dynamics.
  • Discrepancies with experimental absolute rates are attributed mainly to the neglect of zero-point energy effects.
  • Nonadiabatic effects are found to have a minimal impact on the atom-exchange reaction dynamics.