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Electron density functions for simple molecules.

R G Pearson1, W E Palke

  • 1Department of Chemistry, University of California, Santa Barbara, California 93106.

Proceedings of the National Academy of Sciences of the United States of America
|April 1, 1980
PubMed
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Electron density functions offer advantages over wave functions for molecular calculations. Simple density functions for diatomic molecules like H2+ and H2 show promise for computational chemistry applications.

Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Wave functions are traditionally used in quantum chemistry to describe molecular systems.
  • Electron density functions offer potential conceptual and computational benefits.
  • Previous studies have explored various density functions for simple molecules.

Purpose of the Study:

  • To examine the properties of simple electron density functions for diatomic molecules.
  • To evaluate the suitability of density functions for hydrogen molecular ions (H2+) and hydrogen molecules (H2).
  • To explore density functions applicable to excited electronic states.

Main Methods:

  • Investigated trial electron density functions.
  • Analyzed properties of specific density functions for H2+ and H2.

Related Experiment Videos

  • Proposed a general form for diatomic molecule density functions: rho = N(A(2) + B(2)).
  • Utilized sums of atomic orbitals (s, p, d) centered on nuclei.

    • Main Results:

    • Identified conceptual and computational advantages of electron density functions.
    • Demonstrated that a specific functional form (rho = N(A(2) + B(2))) is effective for diatomic molecules.
    • Provided examples of density functions suitable for excited states.

    Conclusions:

    • Electron density functions are a viable and advantageous alternative to wave functions in computational chemistry.
    • The proposed density function form is promising for describing diatomic molecules.
    • The findings contribute to the development of more efficient quantum chemical methods.