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Teaching Theoretical Physical Chemistry: Density Functional Theory and the Taylor Expansion of the van der Waals Free Energy

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Brian G. Moore and John D. Mize

Penn State Erie, Division of Science, The Behrend College, Station Road, Erie, PA 16563-0203

J. Chem. Educ., 1998, 75 (7), p 858

DOI: 10.1021/ed075p858

Publication Date (Web): July 1, 1998

Section:

History, Education, and Documentation

Abstract

We present a simple demonstration of classical density-functional theory. The starting point is the free energy derived from the van der Waals equation and the familiar gas-liquid phase transition associated with this famous equation. We then construct an approximate free energy by Taylor expansion, illustrating the ideas behind the functional methods used in modern density-functional theory. This presentation also illustrates some of the issues involved in starting a theoretical research project involving undergraduates.

Keywords (Audience):

Upper-Division Undergraduate

Keywords (Domain):

Physical Chemistry

Keywords (Subject):

Theoretical Chemistry

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Received: August 03, 2009

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Article

Teaching Theoretical Physical Chemistry: Density Functional Theory and the Taylor Expansion of the van der Waals Free Energy

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Incorporating Biological Mass Spectrometry into Undergraduate Teaching Labs, Part 3: De Novo Peptide Sequencing Using Electrospray Tandem Mass Spectrometry

Understanding and Interpreting Molecular Electron Density Distributions

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