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Related Concept Videos

Transition State Theory01:25

Transition State Theory

Transition-state theory, also known as activated-complex theory, provides a molecular-level explanation of reaction rates in both gas-phase and solution-phase reactions. It extends earlier kinetic models by considering the formation of a short-lived, high-energy configuration during a reaction.The progress of a chemical reaction can be represented using a reaction profile, which plots potential energy against the reaction coordinate. As two reactant molecules approach one another, their...
Atomic Nuclei: Nuclear Spin State Population Distribution01:14

Atomic Nuclei: Nuclear Spin State Population Distribution

Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
Molecular Orbital Theory II03:51

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams
Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

Free-energy diagrams, or reaction coordinate diagrams, are graphs showing the energy changes that occur during a chemical reaction. The reaction coordinate represented on the horizontal axis shows how far the reaction has progressed structurally. Positions along the x-axis close to the reactants have structures resembling the reactants, while positions close to the products resemble the products.  Peaks on the energy diagram represent stable structures with measurable lifetimes, while other...
Path Between Thermodynamics States01:21

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Consider the two thermodynamic processes involving an ideal gas that are represented by paths AC and ABC in Figure 1:
Reaction Mechanisms: The Steady-State Approximation01:26

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The steady-state approximation, also referred to as the quasi-steady-state approximation to differentiate it from a true steady state, is a widely used method for simplifying calculations in complex reaction mechanisms. This approach is particularly useful when dealing with multi-step reactions that involve reverse reactions or several steps, which can significantly increase mathematical complexity and make the reactions nearly unsolvable analytically.The steady-state approximation operates on...

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Related Experiment Video

Updated: Jul 16, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Theoretical transition probabilities for the OH Meinel system.

Mark P J van der Loo1, Gerrit C Groenenboom

  • 1Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, 6525ED Nijmegen, The Netherlands.

The Journal of Chemical Physics
|March 27, 2007
PubMed
Summary

Researchers developed new potential energy curves and dipole moment functions for OH molecules using advanced calculations. These findings improve understanding of OH spectral transitions and excited state lifetimes, aligning well with experimental data.

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Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

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Last Updated: Jul 16, 2026

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry
16:11

Thermochemical Studies of Ni(II) and Zn(II) Ternary Complexes Using Ion Mobility-Mass Spectrometry

Published on: June 8, 2022

Setting Limits on Supersymmetry Using Simplified Models
07:46

Setting Limits on Supersymmetry Using Simplified Models

Published on: November 15, 2013

Area of Science:

  • Chemical Physics
  • Molecular Spectroscopy
  • Quantum Chemistry

Background:

  • The hydroxyl radical (OH) is a crucial molecule in atmospheric and combustion chemistry.
  • Accurate molecular properties are essential for interpreting OH spectra and understanding its behavior.
  • Previous calculations of OH properties have shown varying degrees of agreement with experimental observations.

Purpose of the Study:

  • To compute a new potential energy curve, electric dipole moment function, and spin-orbit coupling function for the OH X 2Pi state.
  • To calculate Einstein A coefficients and photoabsorption cross sections for OH Meinel transitions.
  • To investigate the influence of spin-orbit coupling on the lifetimes of rovibrationally excited OH states.

Main Methods:

  • High-level ab initio calculations were performed to derive molecular properties.
  • A spectroscopically parametrized lambda-type doubling Hamiltonian was employed.
  • Einstein A coefficients and photoabsorption cross sections were computed using the derived properties.

Main Results:

  • New potential energy curve, electric dipole moment function, and spin-orbit coupling function for OH X 2Pi state were generated.
  • Einstein A coefficients and photoabsorption cross sections for OH Meinel transitions were calculated.
  • The impact of spin-orbit coupling on rovibrationally excited state lifetimes was analyzed.

Conclusions:

  • The calculated OH properties show the best agreement with experimental data compared to previous ab initio studies.
  • The new data provides a more accurate foundation for spectroscopic studies of the OH radical.
  • The findings contribute to a better understanding of OH radiative properties and excited state dynamics.