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.
KeywordsEntropy Hydrolysis Enthalpy Lithium Helium
Unable to display preview. Download preview PDF.
- 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
- 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
- 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
- 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
- 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
- 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
- McQuarrie, D. A., Statistical Thermodynamics, Harper & Row, New York, 1973.Google Scholar