Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10421
Title: Single-Valued DMBE Potential Energy Surface for HSO: A Distributed n-Body Polynomial Approach
Authors: Martínez-Núñez, E. 
Varandas, A. J. C. 
Issue Date: 21-Jun-2001
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 105:24 (2001) 5923-5932
Abstract: An accurate single-valued double many-body expansion (DMBE) potential energy surface is reported for the ground electronic state of HSO based on novel MR CISD ab initio energies suitably corrected for the complete one-electron basis set/complete CI limit. To improve the accuracy of the fit, we have suggested a n-body distributed polynomial approach which implies using individual multinomial developments at the various stationary points. For simplicity, only the three most relevant such points have been considered: two minima (HSO, HOS) and the saddle point connecting them.
URI: http://hdl.handle.net/10316/10421
ISSN: 1089-5639
DOI: 10.1021/jp0101460
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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