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A Simple Model for Understanding Electron Correlation Methods

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John H. Summerfield , G. S. Beltrame and John G. Loeser

Oregon State University, Department of Chemistry, Corvallis, OR 97331-4003

J. Chem. Educ., 1999, 76 (10), p 1430

DOI: 10.1021/ed076p1430

Publication Date (Web): October 1, 1999

Abstract

We describe a simple analytic model for studying electron correlation in the ground state and certain excited states of a helium atom, and use it to exemplify some standard methods for treating correlation effects in electronic structure. The model is based on two bold approximations: the electrons are confined to the surface of a sphere, and they face hard walls when the angle between them approaches 0° or 180°. These two approximations augment each other in providing simplification, but in at least one important physical respect, they counteract each other. Specifically, the combination of the two approximations preserves the basic structure of encounters between the electrons. This renders the model capable of simulating standard methods for treating correlation, including configuration interaction and perturbation expansions, in a realistic and illuminating manner.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Atomic Properties / Structure

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

The Variation Method and Correlation: A Simple Example
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- The Variation Method and Correlation: A Simple Example
  J. Tortajada
  Journal of Chemical Education2003 80 (8), 927
  A simple two-dimensional system is used to introduce the variation method in its most general form, namely functional variation. The simplicity of the system makes it easy to apply this procedure and solve wave equations exactly, so that variational and ...
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Correlation in Simple Systems
Carl W. David
Journal of Chemical Education2001 78 (5), 682
- Correlation in Simple Systems
  Carl W. David
  Journal of Chemical Education2001 78 (5), 682
  Electron correlation, the primordial reason why chemistry remains analytically intractable from a mathematical point of view, is explored using a two-particle-in-a-box example showing why solving even the simplest correlation problem remains beyond our ...
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