title: Scar Functions, Barriers for Chemical Reactivity, and Vibrational Basis Sets.
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.
authors.affiliation: Grupo de Sistemas Complejos, Escuela Técnica Superior de Ingeniería Agronómica, Agroambiental y de Biosistemas, Universidad Politécnica de Madrid , 28040 Madrid, Spain.|Instituto de Ciencias Matemáticas (ICMAT), Cantoblanco , 28049 Madrid, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Revuelta
authors.affiliation: Departamento de Física, Comisión Nacional de la Energía Atómica , Avenida del Libertador 8250, 1429 Buenos Aires, Argentina.
authors.forename: E
authors.initials: E
authors.lastname: Vergini
authors.affiliation: Grupo de Sistemas Complejos, Escuela Técnica Superior de Ingeniería Agronómica, Agroambiental y de Biosistemas, Universidad Politécnica de Madrid , 28040 Madrid, Spain.
authors.forename: R M
authors.initials: RM
authors.lastname: Benito
authors.affiliation: Instituto de Ciencias Matemáticas (ICMAT), Cantoblanco , 28049 Madrid, Spain.|Departamento de Química, Universidad Autónoma de Madrid, Cantoblanco , 28049 Madrid, Spain.
authors.forename: F
authors.initials: F
authors.lastname: Borondo