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www.JCE.DivCHED.org • Vol. 83 No. 11 November 2006 • Journal of Chemical Education 1727
JCE SymMath: Symbolic Mathematics in Chemistryedited by
Theresa Julia ZielinskiMonmouth University
West Long Branch, NJ 07764-1898
A Summary of Statistical ThermodynamicCalculations
by Theresa Julia Zielinski, Department of Chemistry,Medical Technology and Physics, Monmouth University,West Long Branch, NJ, 07764;[email protected] Young*
File Names: stat_thermo12.mcd and stat_thermo12.pdf
Keywords: Upper-Division Undergraduate; Physical Chemistry;Computer-Based Learning; Mathematics/Symbolic Mathemat-ics; Statistical Mechanics; Thermodynamics
Requires: Mathcad 12 or higher
In this document students can explore the full set ofstatistical thermodynamic calculations leading to the predic-tion of the heat capacity at constant volume from the trans-lational, rotational, vibrational, and electronic partitionfunctions. The document is heavily annotated to permit in-dependent study or review of the concepts. Some questionsin the document help students to focus on the chemical con-cepts while others focus on the mathematical methods. Thedocument demonstrates using the symbolic derivation fea-ture of Mathcad by a derivation of the vibrational contribu-tion to the heat capacity of a molecule. An extension of thecalculation of the thermodynamic properties of a moleculeis made to predict the equilibrium constant of the dissocia-tion of N2. The document concludes with the study of theNO molecule, which has a low lying electronic energy level.A mastery exercise is included for students to use to extendtheir understanding. This document was completed during
the 1997 “Workshop for Integration of Numerical Methodsinto the Undergraduate Physical Chemistry CurriculumUsing the Mathcad Software” at the University of SouthAlabama, Mobile, Alabama.
*Sid Young died in 2004 after a long illness. He was a belovedteacher and a leader in the development and use of Mathcad as atool to promote student learning in physical chemistry. A memorialto him was established by the University of South Alabama ACSStudent Affiliate; see http://www.southalabama.edu/acs/memorial.html (accessed Sep 2006).
Heat capacity at constant volume for NO as a function of T ( as i K).Cv(i K) is the total heat capacity (solid line); Cvv(i K) is the vibra-tional component of the heat capacity (dotted line); Cve is the elec-tronic heat capacity component (dot-dash line).
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