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Calculations of Electric Potential I

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Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
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Calculations of Electric Potential II

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Van der Waals Equation

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Related Experiment Video

Updated: Jul 18, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Calculation of smooth potential energy surfaces using local electron correlation methods.

Ricardo A Mata¹, Hans-Joachim Werner

¹Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.

The Journal of Chemical Physics

|November 23, 2006

Summary

A new domain merging procedure creates smooth potential energy surfaces for local correlation methods. This approach improves accuracy in chemical reaction and enzyme simulations, enhancing computational chemistry predictions.

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Area of Science:

Computational chemistry
Quantum chemistry
Theoretical chemistry

Background:

Local correlation methods can produce discontinuous potential energy surfaces due to geometry dependence.
This discontinuity poses challenges for accurate modeling of chemical processes.

Purpose of the Study:

To introduce a domain merging procedure to resolve geometry dependence in local correlation methods.
To ensure continuous potential energy surfaces for improved computational accuracy.

Main Methods:

A novel domain merging technique was developed and applied.
The method was tested on heterolytic bond dissociations (ketene, propadienone), SN2 reactions, and a QM/MM study of chorismate mutase.

Main Results:

The domain merging procedure successfully generated smooth potential energy surfaces in all tested cases.
Basis set superposition error was reduced, leading to better convergence for barrier heights and weak interactions.
Accurate barrier heights were achieved, especially when electronic structures varied significantly.

Conclusions:

The proposed domain merging procedure effectively eliminates noncontinuous potential energy surfaces in local correlation methods.
This advancement offers a more reliable approach for studying chemical reactions and enzymatic processes.
The method enhances the accuracy and efficiency of computational chemistry simulations.