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New approximations for calculating dispersion coefficients.

Sławomir M Cybulski1, Terence P Haley

  • 1Department of Chemistry and Biochemistry, Miami University, Oxford, OH 45056, USA.

The Journal of Chemical Physics
|October 16, 2004
PubMed
Summary
This summary is machine-generated.

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New methods improve calculations of dispersion coefficients by scaling time-dependent Hartree-Fock (TDHF) values. These improved approximations for atomic and molecular dispersion coefficients show high accuracy, especially when TDHF results significantly differ from reference values.

Area of Science:

  • * Computational Chemistry
  • * Quantum Mechanics
  • * Theoretical Chemistry

Background:

  • * Dispersion coefficients are crucial for describing intermolecular interactions.
  • * Accurate calculation of dispersion coefficients is computationally challenging.
  • * Time-dependent Hartree-Fock (TDHF) offers a basis but requires refinement.

Purpose of the Study:

  • * To develop improved approximation methods for calculating dispersion coefficients.
  • * To enhance the accuracy of two-body and three-body isotropic dispersion coefficients.
  • * To provide reliable estimations where standard TDHF methods fall short.

Main Methods:

  • * Scaling TDHF dispersion coefficients using ratios of static dipole polarizabilities.
  • * Utilizing the ratio of estimated true values to TDHF values for scaling factors.

Related Experiment Videos

  • * Evaluating performance against dipole oscillator strength distribution (DODS) benchmarks.

    • Main Results:

    • * Developed two novel approaches achieving <1.0% average absolute deviation for two-body isotropic dispersion coefficients.
    • * Achieved <1.2% average absolute deviation for three-body isotropic dispersion coefficients.
    • * Demonstrated superior performance compared to existing methods when TDHF deviates significantly (>10%) from reference values.

    Conclusions:

    • * Proposed scaling methods offer significant improvements in calculating dispersion coefficients.
    • * The new approaches provide highly accurate estimations for both two-body and three-body interactions.
    • * These methods are particularly valuable for systems where standard TDHF calculations exhibit large errors.