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Third-order dispersion energy from response functions.

Katarzyna Pernal1, Krzysztof Szalewicz

  • 1Institute of Physics, Technical University of Lodz, ul. Wolczanska 219, 93-005 Lodz, Poland.

The Journal of Chemical Physics
|January 29, 2009
PubMed
Summary
This summary is machine-generated.

Researchers derived a new formula for third-order dispersion energies using frequency-dependent response functions. This method simplifies calculations for atoms by utilizing standard dynamic hyperpolarizabilities.

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Area of Science:

  • * Quantum Chemistry
  • * Intermolecular Forces
  • * Computational Physics

Background:

  • * Second-order perturbation theory describes dispersion energy using monomer response functions.
  • * Calculating higher-order dispersion energies is computationally challenging.

Purpose of the Study:

  • * To derive a general formula for third-order dispersion energies.
  • * To simplify the calculation of these energies for specific systems like atoms.

Main Methods:

  • * Developed a third-order perturbation theory approach.
  • * Introduced and utilized nonstandard response functions.
  • * Applied asymptotic expansion for atomic systems.

Main Results:

  • * A general formula for third-order dispersion energies was derived.
  • * For atoms, the formula simplifies to use standard dynamic hyperpolarizabilities.
  • * This offers a more accessible computational pathway.

Conclusions:

  • * The derived formula provides a new method for calculating third-order dispersion energies.
  • * The simplification for atomic systems makes these calculations more feasible.
  • * This work advances the understanding and computation of intermolecular interactions.