Please use this identifier to cite or link to this item: http://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: http://hdl.handle.net/10316/10366
ISSN: 1089-5639
DOI: 10.1021/jp030571o
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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