Author(s):
Varandas, A. J. C. 
; Rodrigues, S. P. J.
Date: 2006
Persistent ID: http://hdl.handle.net/10316/10359
Origin: Estudo Geral - Universidade de Coimbra
Document details
New Double Many-Body Expansion Potential Energy Surface for Ground-State HCN fr...
Description
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. http://dx.doi.org/10.1021/jp051434p
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. http://dx.doi.org/10.1021/jp051434p
Document Type
Article
Language English
Language English
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