Scar Functions, Barriers for Chemical Reactivity, and Vibrational Basis Sets
F Revuelta1,2, E Vergini3, R M Benito1
1Grupo de Sistemas Complejos, Escuela Técnica Superior de Ingeniería Agronómica, Agroambiental y de Biosistemas, Universidad Politécnica de Madrid , 28040 Madrid, Spain.
Abstract:
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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