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A Thermodynamic Method of Estimating Anharmonic Molecular Densities of States
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R. Krems
Published/Copyright:
September 25, 2009
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.
Published Online: 2009-09-25
Published in Print: 2000-11
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Articles in the same Issue
- Approximate Factorization of Molecular Potential Surfaces II. Internal Rotors
- A Thermodynamic Method of Estimating Anharmonic Molecular Densities of States
- The Heterogeneous Kinetics of the Reactions ClONO2 + HX/ice (X = Br, I), BrONO2 + HI/ice and the Reactivity of the Interhalogens BrCl, ICl and IBr with HX/ice (X = Cl, Br, I) in the Temperature Range 180 to 205 K
- Collisional Deactivation of Highly Vibrationally Excited SO2: A Time-Resolved FTIR Emission Spectroscopy Study
- Transitions in Order and Molecularity with Temperature in Gaseous Metal Oxidation Reactions. The Sb-O2 System
- Kinetic Analysis of Complex Chemical Activation and Unimolecular Dissociation Reactions using QRRK Theory and the Modified Strong Collision Approximation
- Chemical Reactions in Ionic Molecular Aggregates. An ab initio and R2PI-Study of the Halogenbenzene/Ammonia System
- Internal Conversion with 3,5-Dimethyl-4-(methylamino)benzonitrile in Alkane Solvents
