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Related Concept Videos

Potential-Energy Criterion for Equilibrium01:16

Potential-Energy Criterion for Equilibrium

Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to the...
Force and Potential Energy in Three Dimensions01:04

Force and Potential Energy in Three Dimensions

Consider a particle moving under the action of a conservative force that has components along each coordinate axis. Each component of force is a function of the coordinates. The potential energy function U is also a function of all three spatial coordinates. Force in one dimension can be written as the negative ratio of potential energy change to the displacement along that coordinate. For minimal displacement, the ratios become derivatives. If a function has many variables, the derivative only...
Potential Energy01:09

Potential Energy

A conservative force, such as a gravitational or elastic force, gives the body the capacity to do work. This capacity, measured as the potential energy, depends on the body's location or “position” relative to a fixed reference position or datum. The gravitational potential energy is considered zero at the reference point. Suppose a body is located at some vertical distance above a fixed horizontal reference or datum. In that case, the weight of the body has positive gravitational potential...
Potential Energy00:52

Potential Energy

The energy stored by a structure and location of matter in space is called potential energy. For instance, raising a kettlebell changes its spatial location and increases its potential energy. Similarly, a stretched rubber band contains potential energy which, under certain conditions, can be converted into other forms of energy, such as kinetic energy.
Chemical bonds that form attractive forces between atoms also contain potential energy, called chemical energy. When a chemical reaction...
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...
Thermodynamic Potentials01:26

Thermodynamic Potentials

Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...

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Updated: Jun 19, 2026

Isotopic Effect in Double Proton Transfer Process of Porphycene Investigated by Enhanced QM/MM Method
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O((3)P) + C(2)H(4) potential energy surface: study at the multireference level.

Aaron C West1, Joshua S Kretchmer, Bernhard Sellner

  • 1Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA.

The Journal of Physical Chemistry. A
|October 15, 2009
PubMed
Summary

This study details the oxygen atom reaction with ethylene, crucial for hydrocarbon combustion. Advanced computational methods reveal accurate energy calculations for the triplet potential energy surface, improving combustion models.

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Last Updated: Jun 19, 2026

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

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13:56

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Published on: October 12, 2019

Area of Science:

  • Chemical Kinetics
  • Combustion Chemistry
  • Computational Chemistry

Background:

  • The reaction between atomic oxygen (O(3P)) and ethylene (C2H4) is a fundamental step in hydrocarbon combustion.
  • Understanding this reaction is key to developing accurate combustion models.

Purpose of the Study:

  • To thoroughly investigate the lowest-lying triplet potential energy surface for the O(3P) + C2H4 reaction.
  • To compare results from multireference methods with single-determinant reference methods.

Main Methods:

  • Utilized multiconfiguration self-consistent field (MCSCF) and MRMP2 levels of theory.
  • Performed preliminary surface crossing investigations.
  • Determined MR-AQCC stationary points for necessary dynamical correlation.
  • Carefully determined the active space along the intrinsic reaction pathway.

Main Results:

  • Geometries on the triplet potential energy surface largely agree with single-determinant reference methods.
  • Energetics calculated using multireference methods show good agreement.
  • Only qualitative agreement was observed for energetics when compared to single-determinant reference methods.

Conclusions:

  • Multireference computational methods provide reliable energetics for the O(3P) + C2H4 reaction.
  • Differences in energetics highlight the limitations of single-determinant methods for this system.
  • Further exploration is needed to address challenges and refine computational models.