Author(s):
Prudente, Frederico V. 
; Riganelli, Antonio ; Varandas, António J. C.
Date: 2001
Persistent ID: http://hdl.handle.net/10316/10365
Origin: Estudo Geral - Universidade de Coimbra
Document details
Calculation of the Rovibrational Partition Function Using Classical Methods wit...
Description
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. http://dx.doi.org/10.1021/jp0043928
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. http://dx.doi.org/10.1021/jp0043928
Document Type
Article
Language English
Language English
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