Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10365
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Prudente, Frederico V. | - |
dc.contributor.author | Riganelli, Antonio | - |
dc.contributor.author | Varandas, António J. C. | - |
dc.date.accessioned | 2009-06-25T16:14:58Z | - |
dc.date.available | 2009-06-25T16:14:58Z | - |
dc.date.issued | 2001-05-31 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 105:21 (2001) 5272-5279 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10365 | - |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | Calculation of the Rovibrational Partition Function Using Classical Methods with Quantum Corrections | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp0043928 | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
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 |
SCOPUSTM
Citations
14
checked on Oct 14, 2024
WEB OF SCIENCETM
Citations
5
15
checked on Oct 2, 2024
Page view(s)
388
checked on Oct 8, 2024
Download(s)
290
checked on Oct 8, 2024
Google ScholarTM
Check
Altmetric
Altmetric
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.