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https://hdl.handle.net/10316/10365| Title: | Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections | Authors: | Prudente, Frederico V. Riganelli, Antonio Varandas, António J. C. |
Issue Date: | 31-May-2001 | Publisher: | American Chemical Society | Citation: | The Journal of Physical Chemistry A. 105:21 (2001) 5272-5279 | Abstract: | 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. | URI: | https://hdl.handle.net/10316/10365 | ISSN: | 1089-5639 | DOI: | 10.1021/jp0043928 | Rights: | openAccess |
| Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
| File | Description | Size | Format | |
|---|---|---|---|---|
| Calculation of the Rovibrational Partition Function.pdf | 82.87 kB | Adobe PDF | View/Open |
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