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The Hartree-Fock Self-Consistent Field: An Allegorical Connection Using Two Coupled Harmonic Oscillators

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Michael Messina

Department of Chemistry, University of North Carolina at Wilmington, Wilmington, NC 28403

J. Chem. Educ., 1999, 76 (10), p 1439

DOI: 10.1021/ed076p1439

Publication Date (Web): October 1, 1999

Abstract

In this work we present a simple analogy between the application of the HF self-consistent field method to atoms and molecules and to a set of two coupled harmonic oscillators with two different forms for the nonseparable interaction potential. Using this system we make analogies to all the important ideas of the HF self-consistent field method: orbital energies, correlation energy, wave function correlation, the Hartree-Fock limit, and Koopmans' theorem. We demonstrate that this exercise can be an effective pedagogical tool, since all integrals involved in the HF equations for these systems are known to the students from their study of the harmonic oscillator and students can solve the HF equations to self-consistency with a hand calculator or an Excel spreadsheet.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Pedagogy):

Analogies / Transfer

Keywords (Subject):

Computational Chemistry

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This article has been cited by 2 ACS Journal articles (2 most recent appear below).

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