Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10336
Title: Accurate Double Many-Body Expansion Potential Energy Surface for the Lowest Singlet State of Methylene
Authors: Joseph, S. 
Varandas, A. J. C. 
Issue Date: 23-Apr-2009
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 113:16 (2009) 4175-4183
Abstract: A single-sheeted double many-body expansion potential energy surface is reported for ground-state CH2 by fitting accurate ab initio energies that have been semiempirically corrected by the double many-body-expansion scaled-external-correlation method. The energies of about 2500 geometries have been calculated using the multireference configuration interaction method, with the single diffusely corrected aug-cc-pVQZ basis set 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 and compared with other potential energy surfaces.
URI: http://hdl.handle.net/10316/10336
ISSN: 1089-5639
DOI: 10.1021/jp810600r
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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