Application of the effective harmonic oscillator method to computing the thermal averages for a system of coupled anharmonic oscillators |
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Authors: | V.P. Spiridonov V.S. Lyutsarev B.S. Butayev |
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Affiliation: | Department of Chemistry, Moscow State University, 119899 GSP, Moscow V-234, USSR |
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Abstract: | By treating the Hamiltonian for coupled oscillators with polynomial anharmonicity by the Gibbs-Bogoliubov inequality, the effective harmonic oscillator (EHO) method is developed and applied to computing the thermal averages for polyatomic molecules. Practical utility is demonstrated with calculations of electron diffraction quantities, namely the distance ra and amplitude l, and of the vibrational partition functions for CO2, CS2, SO2 and H2O from spectroscopic data on the force fields. The results are compared with those in the literature obtained by more accurate techniques. A comparison of ra and l was also made with the results of electron diffraction measurements. |
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