A Thermodynamic Method of Estimating Anharmonic Molecular Densities of States

Zeitschrift fur Physikalische Chemie - Tập 214 Số 11 - 2000
Roman V. Krems, Sture Nordholm

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

Từ khóa


Tài liệu tham khảo

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Zeitschrift fur Physikalische Chemie

Tập 214 Số 11

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