Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10416
Title: HN2(2A‘) Electronic Manifold. II. Ab Initio Based Double-Sheeted DMBE Potential Energy Surface via a Global Diabatization Angle
Authors: Mota, Vinícius C. 
Varandas, António J. C. 
Issue Date: 24-Apr-2008
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 112:16 (2008) 3768-3786
Abstract: 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.
URI: http://hdl.handle.net/10316/10416
ISSN: 1089-5639
DOI: 10.1021/jp710610d
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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