Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10359
Title: New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN from a Multiproperty Fit to Accurate ab Initio Energies and Rovibrational Calculations
Authors: Varandas, A. J. C. 
Rodrigues, S. P. J. 
Issue Date: 19-Jan-2006
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 110:2 (2006) 485-493
Abstract: An accurate single-sheeted double many-body expansion potential energy surface has been obtained for the ground electronic state of the hydrogen cyanide molecule via a multiproperty fit to ab initio energies and rovibrational data. This includes 106 rovibrational levels and 2313 discrete points, which are fit with a rmsd of 4 cm-1 and 2.42 kcal mol-1, respectively, and seven zero first-derivatives that are reproduced at three stationary points. Since the potential also describes accurately the appropriate asymptotic limits at the various dissociation channels, it is commended both for the simulation of rovibrational spectra and reaction dynamics.
URI: http://hdl.handle.net/10316/10359
ISSN: 1089-5639
DOI: 10.1021/jp051434p
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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