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Inicio » Actividades I+D > Publicaciones 2016 > Scar Functions, Barriers for Chemical Re...
artículo con referato
"Scar Functions, Barriers for Chemical Reactivity, and Vibrational Basis Sets"
F. Revuelta, E. Vergini, R.M. Benito and F. Borondo
J. Phys. Chem. A 120(27) 4928-4938
The performance of a recently proposed method to efficiently calculate scar functions is analyzed in problems of chemical interest. An application to the computation of wave functions associated with barriers relevant for the LiNC  LiCN isomerization reaction is presented as an illustration. These scar functions also constitute excellent elements for basis sets suitable for quantum calculation of vibrational energy levels. To illustrate their efficiency, a calculation of the LiNC/LiCN eigenfunctions is also presented.
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