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R. Krems, S. Nordholm

A Thermodynamic Method of Estimating Anharmonic Molecular Densities of States

Simple relations between the experimentally observable thermodynamic properties and the molecular density of states are utilized to provide a method of accurate evaluation of the vibrational density of states taking into account both quantum and anharmonic effects. The result is a smooth function of energy that represents a local average of the exact density of states. Alternatively, it is shown that the anharmonic vibrational density of states may, at least for the small molecules NO₂, HO₂ and H₂O, be obtained from information on the normal mode frequencies and bond energies if one represents the molecule as a set of uncoupled Morse and harmonic oscillator, where the Morse oscillators correspond to the stretching vibrations.

Zeitschrift für Physikalische Chemie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0942-9352
Volume: 214, 11/2000
Pages: 1467

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