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Related Concept Videos

Energy Diagrams, Transition States, and Intermediates02:13

Energy Diagrams, Transition States, and Intermediates

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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...
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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:
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In Ultraviolet–Visible (UV–Vis) spectroscopy, the absorption of electromagnetic radiation is used to probe the electronic structure of molecules. This technique provides insights into molecular electronic transitions, particularly the movement of electrons between different molecular orbitals. Radiation is absorbed if the energy of the electromagnetic radiation passing through the molecule is precisely equal to the energy difference between the excited and ground states. During this...
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Thermal Sigmatropic Reactions: Overview

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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
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Free Energy Changes for Nonstandard States03:25

Free Energy Changes for Nonstandard States

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The free energy change for a process taking place with reactants and products present under nonstandard conditions (pressures other than 1 bar; concentrations other than 1 M) is related to the standard free energy change according to this equation:
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Entropy Change in Reversible Processes01:10

Entropy Change in Reversible Processes

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In the Carnot engine, which achieves the maximum efficiency between two reservoirs of fixed temperatures, the total change in entropy is zero. The observation can be generalized by considering any reversible cyclic process consisting of many Carnot cycles. Thus, it can be stated that the total entropy change of any ideal reversible cycle is zero.
The statement can be further generalized to prove that entropy is a state function. Take a cyclic process between any two points on a p-V diagram.
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Related Experiment Video

Updated: Feb 18, 2026

An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
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Variational transition state theory: theoretical framework and recent developments.

Junwei Lucas Bao1, Donald G Truhlar

  • 1Department of Chemistry, Chemical Theory Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, USA. junweilucasbao@gmail.com truhlar@umn.edu.

Chemical Society Reviews
|November 23, 2017
PubMed
Summary
This summary is machine-generated.

This review covers variational transition state theory (VTST) fundamentals, advancements, and applications. It explores quantum tunneling, multistructural VTST, and VTST in various phases for rate constant prediction.

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Area of Science:

  • Chemical Kinetics
  • Theoretical Chemistry
  • Computational Chemistry

Background:

  • Variational transition state theory (VTST) is a powerful theoretical framework for calculating chemical reaction rates.
  • Accurate rate constant predictions are crucial for understanding and designing chemical processes.

Purpose of the Study:

  • To provide a comprehensive review of the fundamentals and recent theoretical developments in VTST.
  • To highlight modern applications of VTST across diverse chemical systems.
  • To offer perspectives on the general applicability of VTST.

Main Methods:

  • Review of multidimensional quantum mechanical tunneling.
  • Discussion of multistructural VTST (MS-VTST) and multi-path VTST (MP-VTST).
  • Examination of reaction-path VTST (RP-VTST) and variable reaction coordinate VTST (VRC-VTST).
  • Inclusion of system-specific quantum Rice-Ramsperger-Kassel theory (SS-QRRK) for pressure-dependent rates.
  • Application of VTST in solid, liquid, and enzymatic phases.

Main Results:

  • Detailed overview of theoretical advancements in VTST.
  • Demonstration of VTST's utility in predicting rate constants.
  • Exploration of VTST's applicability in complex chemical environments.

Conclusions:

  • VTST is a versatile and robust theory for chemical rate calculations.
  • Recent developments have expanded its scope and accuracy.
  • VTST holds significant promise for future applications in chemistry and beyond.