Search research articles

Search research articles

Related Experiment Videos

An alternative multipolar expansion for intermolecular potential functions.

Sheng Der Chao¹, Joel D Kress, Antonio Redondo

¹Theoretical Division, Group T-12, Mail Stop B268, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

The Journal of Chemical Physics

|July 23, 2004

Summary

This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by

Same author

Liquid Chromatography Quadrupole Time-of-Flight Mass Spectrometry Analysis of Eutectic Bis(2,2-dinitropropyl) Acetal/Formal Degradation Profile: Nontargeted Identification of Antioxidant Derivatives.

ACS omega·2022

Same author

Static and dynamic properties of multi-ionic plasma mixtures.

Physical review. E·2020

Same author

Correlation and transport properties for mixtures at constant pressure and temperature.

Physical review. E·2017

Same author

Mott Transition in a Metallic Liquid: Gutzwiller Molecular Dynamics Simulations.

Physical review letters·2017

Same author

Molecular dynamics studies of electron-ion temperature equilibration in hydrogen plasmas within the coupled-mode regime.

Physical review. E·2017

Same author

Transport properties of an asymmetric mixture in the dense plasma regime.

Physical review. E·2016

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Researchers developed a novel multipolar expansion for intermolecular potentials, enhancing computational efficiency and physical interpretation. This new method offers broader applications in physics and chemistry.

Area of Science:

Mathematical Physics
Theoretical Chemistry
Molecular Physics

Background:

Intermolecular potential-energy functions are crucial in molecular physics and chemistry.
Existing multipolar expansions can be computationally intensive and complex to interpret.

Purpose of the Study:

To derive a new, computationally efficient multipolar expansion for intermolecular potentials.
To improve the physical interpretability of these expansions.
To explore applications beyond intermolecular interactions.

Main Methods:

Developed a novel multipolar expansion by separating radial and angular terms.
Introduced a simplified index structure for enhanced efficiency.
Compared the new formulation with Cartesian tensor and irreducible spherical tensor expansions for the Coulomb interaction.

Related Experiment Videos

Main Results:

The new formulation demonstrates significant computational efficiency.
It offers improved ease of physical interpretation compared to conventional methods.
The formalism yields efficient numerical algorithms applicable to various fields.

Conclusions:

The derived multipolar expansion provides a more efficient and interpretable approach for intermolecular potentials.
The formalism has potential applications in special function theory and potential theory.
This work offers a versatile tool for diverse areas of mathematical and physical sciences.