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Related Concept Videos

Van der Waals Interactions01:24

Van der Waals Interactions

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.Polar molecules have a partial positive charge on one end and a partial negative charge on the other end of the molecule,...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Intermolecular Forces03:13

Intermolecular Forces

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 bonds, and dispersion...
Mass Spectrometry: Molecular Fragmentation Overview01:20

Mass Spectrometry: Molecular Fragmentation Overview

The ionization of a molecule into a molecular ion inside the mass spectrometer causes instability in the molecule's structure due to the loss of an electron. This eventually leads to the fragmentation or breaking of some bonds in the molecule. The fragmentation occurs predominantly at specific bonds to yield relatively stable fragments.
One type of fragmentation pattern is the cleavage of a single bond in the molecular ion. The cleavage leads to a radical and a cation. The cleavage can occur at...
Chemical Bonds02:40

Chemical Bonds


Atoms participate in a chemical bond formation to acquire a completed valence-shell electron configuration similar to that of the noble gas nearest to it in atomic number. Ionic, covalent, and metallic bonds are some of the important types of chemical bonds. Bond energy and bond length determine the strength of a chemical bond.
Types of Chemical Bonds
An ionic bond is formed due to electrostatic attraction between cations and anions. Often, the ions are formed by the transfer of electrons from...
Chemical Ionization (CI) Mass Spectrometry01:21

Chemical Ionization (CI) Mass Spectrometry

The molecular ion peak of a molecule in the mass spectrum provides vital information for molecular identification. However, conventional electron impact ionization can lead to the rapid dissociation of some molecular ions before they reach the detector. A milder ionization method is required to increase the lifetime of such ionized analyte molecules. Chemical ionization (CI) is a gas-phase protonation reaction useful for mass-analyzing analyte molecules that are easily protonated to yield the...

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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Charge Transfer Interaction between Ab Initio and Effective Fragment Potential Molecules.

Megan R Schlinsog1, Mark S Gordon1

  • 1Department of Chemistry and Ames National Laboratory, Iowa State University, Ames, Iowa 50011, United States.

Journal of Chemical Theory and Computation
|July 6, 2026
PubMed
Summary

This study introduces a new charge transfer method for Quantum Mechanics (QM) and Effective Fragment Potential (EFP) molecular interactions. This approach significantly enhances the accuracy of calculating intermolecular interaction energies.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Molecular Modeling

Background:

  • Accurate calculation of intermolecular interactions is crucial in chemistry.
  • Existing methods like QM-EFP have limitations in capturing certain interaction components.
  • Charge transfer is a key factor influencing molecular interactions.

Purpose of the Study:

  • To derive and implement the charge transfer contribution within the QM-EFP framework.
  • To assess the impact of charge transfer on the accuracy of QM-EFP interaction energy calculations.
  • To improve the reliability of computational methods for studying molecular systems.

Main Methods:

  • Derivation of the charge transfer term using second-order perturbation theory.
  • Implementation of the derived term into the GAMESS computational chemistry software.
  • Validation against benchmark interaction energies from the S22 and S66 datasets.

Main Results:

  • The charge transfer contribution was successfully derived and implemented in the QM-EFP method.
  • Incorporating charge transfer significantly improved the accuracy of QM-EFP interaction energies.
  • The enhanced method showed better agreement with benchmark data.

Conclusions:

  • The charge transfer term is essential for accurate QM-EFP intermolecular interaction energy calculations.
  • The developed QM-EFP method with charge transfer offers a more reliable approach for molecular modeling.
  • This advancement benefits computational studies requiring precise interaction energy predictions.