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Van der Waals Interactions01:24

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Atoms and molecules interact with each other through intermolecular forces. These electrostatic forces arise from attractive or repulsive interactions between particles with permanent, partial, or temporary charges. The intermolecular forces between neutral atoms and molecules are ion–dipole, dipole–dipole, and dispersion forces, collectively known as van der Waals forces.
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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Dispersion Energies with the i-DMFT Method.

Yihan Hu1, Xiaowei Sheng1, Jian Wang2

  • 1Anhui Province Key Laboratory for Control and Applications of Optoelectronic Information Materials, Anhui Normal University, Anhui, Wuhu 241000, China.

Journal of Chemical Theory and Computation
|June 25, 2024
PubMed
Summary
This summary is machine-generated.

The advanced i-DMFT method struggles with van der Waals (vdW) bonding, unlike its success with covalent bonds. This study shows i-DMFT yields inaccurate potential curves for vdW systems like H2 and He2.

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Area of Science:

  • Quantum Chemistry
  • Computational Materials Science
  • Solid-State Physics

Background:

  • The incremental many-body Green's function (i-DMFT) method excels at describing strong static correlation in dissociating covalent bonds.
  • Van der Waals (vdW) interactions are crucial in many chemical and physical systems but are challenging to model accurately.

Purpose of the Study:

  • To investigate the applicability and limitations of the i-DMFT method for describing van der Waals bonding.
  • To evaluate the accuracy of i-DMFT for prototype vdW systems, specifically triplet H2 and ground-state He2.

Main Methods:

  • Application of the i-DMFT method to analyze the electronic structure and bonding in triplet H2 and ground-state He2.
  • Comparison of i-DMFT orbitals and occupations with natural orbitals (NOs) and their occupations.
  • Analysis of the linear relationship between the two-electron cumulant energy (Ecum) and "entropy" (S) along dissociation coordinates.

Main Results:

  • i-DMFT orbitals and occupations differ significantly from NOs for vdW systems.
  • The method produces deficient interaction potential curves for vdW bonding, even with parameter fitting.
  • Extended basis sets may prevent the i-DMFT method from describing vdW bonding altogether.
  • The linear Ecum-S relationship, a hallmark of i-DMFT for covalent bonds, is notably poorer for vdW interactions.

Conclusions:

  • The i-DMFT method is not ideally suited for accurately describing van der Waals bonding.
  • Significant discrepancies between i-DMFT and NOs highlight limitations in modeling vdW interactions.
  • Further development or alternative methods are needed for reliable computational studies of vdW systems.