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Thermodynamic Properties

  • Tamás Veszprémi
  • Miklós Fehér

Abstract

A knowledge of vibrational frequencies is essential for estimating thermodynamic properties. As we will also discern from the examples, harmonic vibrational frequencies are generally used for this purpose for computational ease. In many cases the original values are applied, but these are sometimes scaled to allow for the neglect of anharmonicity, the incomplete incorporation of electron correlation, and the use of finite basis sets.

Keywords

American Chemical Society Conformational Energy Hydrogen Bond Energy Intramolecular Proton Transfer Water Dimer 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Suggested Reading

  1. Chandler, D., Introduction to Modern Statistical Mechanics. Oxford Univ. Press, Oxford, 1987. The purpose of the book is to give students a deeper understanding of thermodynamics and the principles of equilibrium statistical mechanics and to introduce them to modem topics in this area.Google Scholar
  2. Curtiss, L. A., A. Lary, K. Raghavachari, P. C. Redfem, and J. A. Pople, J. Chem. Phys. 106, 1063 (1997) Provides an assessment of G2 and DFT theories for the computation of enthalpies of formation.CrossRefGoogle Scholar
  3. Del Bene, J. E., “Quantum Chemical Reaction Enthalpies,” in Molecular Structure and Energetics, Vol.1. J. E Liebman and A. Greenberg, eds. VCH, Weinheim, 1986 Presents methodology and applications for some protonation, lithium cation association, hydrogen bonding, isomerization, and hydrolysis reactions.Google Scholar
  4. Garrod, C., Statistical Mechanics and Thermodynamics. Oxford Univ. Press, New York, 1995. This is a text introducing undergraduates to the connection between the microscopic world and the familiar macroscopic world.Google Scholar
  5. Grasser, R. P. H., and W. G. Richards, An Introduction to Statistical Thermodynamics. World Scientific Publ., Singapore 1995. This introductory work emphasizes the concepts involved and the relations with experiments, but without detailed mathematics.CrossRefGoogle Scholar
  6. Hehre, W. J., L. Radom, P. v R. Schleyer, and J. A. Pople, Ab Initio Molecular Orbital Theory, Chapter 6. WileyInterscience, New York, 1986. Discusses application of the calculated thermodynamical data. Several examples are given in Section 6.3.Google Scholar
  7. Huyskens, P. L., T. Zeegers-Huyskens, and W. A. P. Luck, Intermolecular Forces. Springer-Verlag, Berlin, 1991. This book contains a series of lectures to illustrate specific properties of the hydrogen bond.Google Scholar
  8. Maczek, A., Statistical Thermodynamics, Oxford Univ. Press, Oxford, 1998. This is an introduction to the statistical theory of gases for undergraduates in chemistry and chemical engineering.Google Scholar
  9. McQuarrie, D. A., Statistical Thermodynamics, Harper & Row, New York, 1973.Google Scholar

Copyright information

© Springer Science+Business Media New York 1999

Authors and Affiliations

  • Tamás Veszprémi
    • 1
  • Miklós Fehér
    • 2
  1. 1.Department of Inorganic ChemistryTechnical University of BudapestBudapestHungary
  2. 2.Research Park CentreNanodesign, Inc.GuelphCanada

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