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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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Directional Noncovalent Interactions: Repulsion and Dispersion.

Ahmed El Kerdawy1, Jane S Murray2,3, Peter Politzer2,3

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Summary

We studied argon atom interactions with Br2, BrCl, and BrF, finding collinear arrangements are most stable. Computational methods like coupled cluster and density functional theory were compared for accuracy in predicting these van der Waals interactions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Intermolecular Forces

Background:

  • Understanding van der Waals interactions is crucial for molecular modeling and predicting chemical behavior.
  • Diatomic halogen molecules (Br2, BrCl, BrF) present unique electronic structures influencing their interactions.
  • Argon serves as a simple, non-polarizable atom for probing fundamental interaction potentials.

Purpose of the Study:

  • To investigate the interaction energies between an argon atom and dihalogens (Br2, BrCl, BrF).
  • To evaluate the performance of various computational methods, including coupled cluster and density functional theory, in describing these interactions.
  • To identify the preferred geometries and binding patterns of argon-dihalogen complexes.

Main Methods:

  • High-level coupled cluster calculations with single, double, and triple excitations [CCSD(T)] using augmented correlation-consistent polarized valence quadruple zeta (aug-cc-pVQZ) basis sets as reference.
  • Exploration of various theoretical levels: MP2 (Møller–Plesset perturbation theory), B3LYP-D3, M06-2X, and EXXRPA+@EXX (exact exchange random phase approximation).
  • Analysis of potential-energy hypersurfaces to determine stable minima and binding energies.

Main Results:

  • Two minima were identified: collinear with the dihalogen bond and bridging. Collinear arrangements were found to be the most stable.
  • Binding energies decreased in the order Br2 > BrCl > BrF, a trend not reproduced by simple isotropic atom-atom potentials.
  • CCSD(T)(fc)/aug-cc-pVTZ and MP2(fc)/aug-cc-pVDZ showed good agreement with reference data; B3LYP-D3(bj) performed well, attributed to polar flattening effects allowing closer argon approach.

Conclusions:

  • The study provides accurate interaction energies for Ar-dihalogen systems, highlighting the importance of accurate theoretical methods.
  • Density functional theory methods, particularly B3LYP-D3, show promise for describing these van der Waals interactions when accounting for polarization effects.
  • Further development of orbital-dependent functionals like EXXRPA+@dRPA offers systematic improvements for predicting such interactions.