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https://hdl.handle.net/10316/10407| Title: | Single-Valued Double Many-Body Expansion Potential Energy Surface of Ground-State SO2 | Authors: | Rodrigues, S. P. J. Sabín, J. A. Varandas, A. J. C. |
Issue Date: | 24-Jan-2002 | Publisher: | American Chemical Society | Citation: | The Journal of Physical Chemistry A. 106:3 (2002) 556-562 | Abstract: | An accurate single-valued double many-body expansion potential energy surface has been obtained for the ground electronic state of the sulfur dioxide molecule (SO2) by fitting novel ab initio energies suitably corrected by scaling its correlation energy. The stationary points of the new surface have been exhaustively analyzed, and the quality of the fit was appreciated from the stratified root-mean-square deviations between the points and the analytical potential. | URI: | https://hdl.handle.net/10316/10407 | ISSN: | 1089-5639 | DOI: | 10.1021/jp013482p | Rights: | openAccess |
| Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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| File | Description | Size | Format | |
|---|---|---|---|---|
| Single-Valued Double Many-Body Expansion Potential Energy.pdf | 121.09 kB | Adobe PDF | View/Open |
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