Author(s):
Mota, Vinícius C. 
; Varandas, António J. C.
Date: 2008
Persistent ID: http://hdl.handle.net/10316/10416
Origin: Estudo Geral - Universidade de Coimbra
Document details
HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential...
Description
A double-sheeted double many-body expansion potential energy surface is reported for the coupled 12A‘/22A‘ states of HN2 by fitting about 6000 ab initio energies. All crossing seams are described to their full extent on the basis of converged results. The lowest adiabatic sheet is fitted with a rmsd of 0.8 kcal mol-1 with respect to the calculated energies up to 100 kcal mol-1 above the absolute minimum, and the topology of the first excited-state investigated with the aid of the upper adiabatic sheet. A new scheme that overcomes obstacles in previous diabatization methods for modeling global double-sheeted potential energy surfaces is also reported. The novel approach uses a global diabatization angle which allows the diabats to mimic both the crossing seams and atom−diatom dissociation limits. http://dx.doi.org/10.1021/jp710610d
A double-sheeted double many-body expansion potential energy surface is reported for the coupled 12A‘/22A‘ states of HN2 by fitting about 6000 ab initio energies. All crossing seams are described to their full extent on the basis of converged results. The lowest adiabatic sheet is fitted with a rmsd of 0.8 kcal mol-1 with respect to the calculated energies up to 100 kcal mol-1 above the absolute minimum, and the topology of the first excited-state investigated with the aid of the upper adiabatic sheet. A new scheme that overcomes obstacles in previous diabatization methods for modeling global double-sheeted potential energy surfaces is also reported. The novel approach uses a global diabatization angle which allows the diabats to mimic both the crossing seams and atom−diatom dissociation limits. http://dx.doi.org/10.1021/jp710610d
Document Type
Article
Language English
Language English
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