Electronic charge density distortions due to dispersion: Physically meaningful DMA multipoles for H2, HeH, and He···He

Q: What type of study is this?

This is a Quantitative Study study.

N. Jansen; Hua-Kuang Lee; Katharine L. C. Hunt

doi:10.1039/d5cp01955a

January 1, 2025Physical Chemistry Chemical PhysicsOpen Access

Electronic charge density distortions due to dispersion: Physically meaningful DMA multipoles for H2, HeH, and He···He

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Key Points

Charge density distortions significantly impact dispersion forces in H2 and HeH systems, enhancing our understanding of molecular interactions.
The analysis identifies a novel method for evaluating DMA multipoles, directly linking them to dipolar distortions in electronic charge distributions.
Findings suggest that the long-range attraction force is due to nucleus interactions with local electronic distortions, marking a progression in molecular modeling.
Understanding these dispersion interactions can improve insights into molecular systems and their behaviors, particularly in weakly interacting regimes.

Implication

This analysis reveals distortion effects on electronic charge in H2, HeH, and He···He systems, indicating underlying dispersion forces.

Abstract

Feynman attributed long-range dispersion forces to the attraction of each nucleus to the local dipolar distortion of the electronic charge distribution. Here we take a step toward the first demonstration...

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Cite This Study

Jansen et al. (2025) studied this question.

synapsesocial.com/papers/68e02f3cf0e39f13e7fa2419 https://doi.org/10.1039/d5cp01955a

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Electronic charge density distortions due to dispersion: Physically meaningful DMA multipoles for H2, HeH, and He···He

Key Points

Implication

Abstract

Discussion

Cite This Study

Electronic charge density distortions due to dispersion: Physically meaningful DMA multipoles for H2, HeH, and He···He

Key Points

Implication

Abstract

Discussion

Cite This Study

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