A Summary of Statistical Thermodynamic Calculations©
Theresa Julia Zielinski
Department of Chemistry, Medical Technology, and Physics
Monmouth University
West Long Branch, NJ 07764-1898
United States
mail to: tzielins@monmouth.edu

Sidney H. Young
**Sid Young died in 2004 after a long illness. He was a beloved teacher and a leader in the development and use of Mathcad as a tool to promote student learning in physical chemistry. A memorial to Dr. Young was established by the University of South Alabama ACS Student Affiliate, http://www.southalabama.edu/acs/memorial.html

In this document students can explore the full set of statistical thermodynamic calculations leading to the prediction of the heat capacity at constant volume from the translational, rotational, vibrational, and electronic partition functions. The document is heavily annotated to permit independent study or review of the concepts. Some questions in the document help students to focus on the chemical concepts while others focus on the mathematical methods. The document demonstrates using the symbolic derivation feature of Mathcad by a derivation of the vibrational contribution to the heat capacity of a molecule. An extension of the calculation of the thermodynamic properties of a molecule is made to predict the equilibrium constant of the dissociation of N2. The document concludes with the study of the NO molecule which has a low lying electronic energy level. A mastery exercise is included for students to use to extend their understanding. This document was completed during the 1997 "Workshop for Integration of Numerical Methods into the Undergraduate Physical Chemistry Curriculum Using the Mathcad Software" at the University of South Alabama, Mobile Alabama.
Editor's Commentary
Audiences: Upper-Division Undergraduate
Pedagogies: Computer-Based Learning
Domains: Physical Chemistry
Topics: Mathematics / Symbolic Mathematics, Statistical Mechanics, Thermodynamics
File NameDescriptionSoftware TypeSoftware Version
stat_thermo.mcd JCE Computational Document. Requires Mathcad 12. Mathcad 12
stat_thermo.pdf Read-Only Document
JCE JCE Subscribers only: name and password or institutional IP number access required.
Zielinski, T. J. J. Chem. Educ. 2006, 83, 1727.
Comments to: Theresa Julia Zielinski tzielins@monmouth.edu
©Copyright 2006 Journal of Chemical Education