✦ LIBER ✦

Application of the effective harmonic oscillator method to computing the thermal averages for a system of coupled anharmonic oscillators

✍ Scribed by V.P. Spiridonov; V.S. Lyutsarev; B.S. Butayev

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 696 KB
Volume: 110
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)80141-4

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✦ Synopsis

Uy treatingthe Hamiltonian for coupled oscillators with poiynornial anharmonicity by tbc Gibbs-Uogoliubov incqunlity, the effective harmonic oscillator (EHO) method is developed rend applied to computing the thermrtl averages for polyatomic molecules. Practical utility is demonstrated with calculations of electron diffraction quantities, namely tite distance ra and trtnplitude I. and of the vibrationaf partition ftutcrions for COz, CSz. SO2 and Hz0 from spectroscopic data on the force kids. The results xc compared with those in the literature obtained by more accurate techniques. A comparison of r, and i WZIS 31~0 nwdc with the results of efe~tron diffraction nte;lsurcnxmts.

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