Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections

The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid sche...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2001-05, Vol.105 (21), p.5272-5279
Main Authors: Prudente, Frederico V, Riganelli, Antonio, Varandas, António J. C
Format: Article
Language:English
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Summary:The rovibrational partition functions of diatomic molecules are calculated using a classical framework plus quantum, semiclassical, and semiempirical corrections. The most popular methods to calculate such corrections are briefly reviewed and applied to the benchmark H2 molecule. A novel hybrid scheme is proposed and applied to H2, HCl, and ArO. Each method is analyzed with a view to find an economical way to calculate such corrections for polyatomic systems.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp0043928