Jove
Visualize
Contact Us

Related Concept Videos

Force and Potential Energy in One Dimension01:13

Force and Potential Energy in One Dimension

Force can be calculated from the expression for potential energy, which is a function of position. The component of a conservative force, in a particular direction, equals the negative of the derivative of the corresponding potential energy with respect to the displacement in that direction. For regions where potential energy changes rapidly with displacement, the work done and force is maximum. Also, when force is applied along the positive coordinate axis, the potential energy decreases with...
Energy Diagrams - II01:10

Energy Diagrams - II

Energy diagrams are important to understand the dynamics of a system. The topology of an energy diagram helps illustrate the equilibrium points of the system.
The point in the energy diagram at which the system’s potential energy is the lowest is known as the local minima. The system tends to stay in this position indefinitely unless acted upon by a net force. The slope of the potential energy diagram at the local minima is zero, indicating that zero net force is acting on the system. The slope...
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...
Enthalpies of Reaction03:33

Enthalpies of Reaction

Hess’s law can be used to determine the enthalpy change of any reaction if the corresponding enthalpies of formation of the reactants and products are available. The main reaction may be divided into stepwise reactions : (i) decompositions of the reactants into their component elements, for which the enthalpy changes are proportional to the negative of the enthalpies of formation of the reactants, −ΔHf°(reactants), followed by (ii) re-combinations of the elements (obtained in step 1) to give...
Arrhenius Plots02:34

Arrhenius Plots

The Arrhenius equation relates the activation energy and the rate constant, k, for chemical reactions. In the Arrhenius equation, k = Ae−Ea/RT, R is the ideal gas constant, which has a value of 8.314 J/mol·K, T is the temperature on the kelvin scale, Ea is the activation energy in J/mole, e is the constant 2.7183, and A is a constant called the frequency factor, which is related to the frequency of collisions and the orientation of the reacting molecules.
The Arrhenius equation can be used to...
Energy Diagrams - I01:14

Energy Diagrams - I

The dynamics of a mechanical system can be easily understood by interpreting a potential energy diagram. Since energy is a scalar quantity, the interpretation of the dynamics of the system becomes even simpler.
Take the example of a skater on a parabolic ramp. The potential energy at different points along the ramp will be proportional to the height of the ramp, which varies quadratically with the horizontal position on the ramp. As the skater moves down the ramp from the highest position,...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Aromaticity-Induced Spin State Switching and High-Spin States in Non-Alternant Polyradicals.

Journal of computational chemistry·2026
Same author

π-π Stacking Determines the Selectivity of Unnatural DNA Base Pairs Even without Polymerase.

ACS physical chemistry Au·2026
Same author

High-Spin Porphyrin Polyradicals.

ACS omega·2026
Same author

Controlling molecular machines <i>via</i> optimally oriented external electric fields.

Chemical science·2025
Same author

Leap from Diradicals to Tetraradicals by Topological Control of π-Conjugation.

The Journal of organic chemistry·2024
Same author

Pathway to Polyradicals: A Planar and Fully π-Conjugated Organic Tetraradical(oid).

The journal of physical chemistry letters·2024
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Video

Updated: Jul 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Finding reaction paths using the potential energy as reaction coordinate.

Antoni Aguilar-Mogas1, Xavier Giménez, Josep Maria Bofill

  • 1Departament de Química Física i Centre especial de Recerca en Química Teòrica, Universitat de Barcelona i Parc Científic de Barcelona, Martí i Franquès 1, Barcelona, Spain.

The Journal of Chemical Physics
|March 19, 2008
PubMed
Summary
This summary is machine-generated.

This study redefines the intrinsic reaction coordinate (IRC) curve parametrization using potential energy instead of arc-length. This novel approach rigorously derives IRC paths using calculus of variations and the Weierstrass E-function.

More Related Videos

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

Related Experiment Videos

Last Updated: Jul 6, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
05:51

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method

Published on: July 19, 2019

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

A Web Tool for Generating High Quality Machine-readable Biological Pathways
08:01

A Web Tool for Generating High Quality Machine-readable Biological Pathways

Published on: February 8, 2017

Area of Science:

  • * Computational Chemistry
  • * Theoretical Chemistry
  • * Chemical Dynamics

Background:

  • * The intrinsic reaction coordinate (IRC) curve is a standard method for visualizing reaction pathways in chemical systems.
  • * Traditional IRC parametrization relies on arc-length, which can be computationally intensive and less intuitive for certain reaction landscapes.

Purpose of the Study:

  • * To propose and rigorously derive a novel parametrization of the IRC curve using potential energy as the reaction coordinate.
  • * To reformulate the IRC model within the mathematical framework of calculus of variations.
  • * To provide a robust computational method for locating reaction paths, including complex and discontinuous ones.

Main Methods:

  • * Application of Caratheodory's relation to derive the potential energy-based IRC parametrization.
  • * Utilizing the Weierstrass E-function from calculus of variations to determine the nature (minimum/maximum) of variational solutions.
  • * Employing the minimization of the Weierstrass E-function to locate IRC paths between minima and saddle points.

Main Results:

  • * Demonstrated that potential energy values can serve as a valid reaction coordinate for IRC curves.
  • * Established the mathematical foundation for IRC pathfinding algorithms based on the Weierstrass E-function.
  • * Successfully applied the developed algorithm to various chemical reaction systems, including locating discontinuous IRC paths.

Conclusions:

  • * The potential energy-based parametrization offers a rigorous and potentially more efficient alternative for IRC calculations.
  • * The connection to calculus of variations provides a strong theoretical basis for the proposed methods.
  • * The algorithm's ability to locate discontinuous paths expands its applicability to complex chemical transformations.