title: Ab initio potential energy surface for the highly nonlinear dynamics of the KCN molecule.
abstract: An accurate ab initio quantum chemistry study at level of quadratic configuration interaction method of the electronic ground state of the KCN molecule is presented. A fitting of the results to an analytical series expansion was performed to obtain a global potential energy surface suitable for the study of the associated vibrational dynamics. Additionally, classical Poincaré surfaces of section for different energies and quantum eigenstates were calculated, showing the highly nonlinear behavior of this system.
authors: Grupo de Sistemas Complejos, ETSI Agrónomos, Universidad Politécnica de Madrid, 28040 Madrid, Spain.
authors: H
authors: H
authors: Párraga
authors: F J
authors: FJ
authors: Arranz
authors: R M
authors: RM
authors: Benito
authors: F
authors: F
authors: Borondo