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
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.
DEPARTAMENTO FISICA TEORICA