A Thermodynamic Method of Estimating Anharmonic Molecular Densities of States
Tóm tắt
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 NO
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Tài liệu tham khảo
Schranz H. W., 1995, Advances of Chemical Kinetics and Dynamics, 2, 245