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https://hdl.handle.net/10316/10366
Title: | Accurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2 | Authors: | Poveda, L. A. Varandas, A. J. C. |
Issue Date: | 2-Oct-2003 | Publisher: | American Chemical Society | Citation: | The Journal of Physical Chemistry A. 107:39 (2003) 7923-7930 | Abstract: | A single-valued double many-body expansion potential energy surface is reported for ground-state HN2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N2 and N−NH regions. The energies of 900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail. | URI: | https://hdl.handle.net/10316/10366 | ISSN: | 1089-5639 | DOI: | 10.1021/jp030571o | Rights: | openAccess |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
File | Description | Size | Format | |
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Accurate Single-Valued Double Many-Body Expansion.pdf | 200.29 kB | Adobe PDF | View/Open |
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