Quantum vibrational eigenstates from classical origins

Published: 1 January 1988| Version 1 | DOI: 10.17632/68sx33p8z3.1
John H. Frederick, Eric J. Heller


Abstract An efficient method for obtaining molecular vibrational eigenstates using a basis set made up of semiclassical eigenstates is presented. The semiclassical basis functions are constructed from a set of Gaussian functions distributed uniformly on the invariant N-torus defined by a single quasiperiodic classical trajectory. A uniform distribution of Gaussians is achieved by mapping a uniform grid of points in the Hamilton-Jacobi angle variables (which parametrize the surface of the N-torus) onto... Title of program: PANDORA Catalogue Id: ABDL_v1_0 Nature of problem PANDORA is a generalized classical trajectory program which optionally performs semiclassical wave packet analysis enabling the construction of semiclassical eigenstates. Related semiclassical analyses are available which compute the classical actions using a Fourier series representation of the classical dynamics. Versions of this program held in the CPC repository in Mendeley Data abdl_v1_0; PANDORA; 10.1016/0010-4655(88)90064-1 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2019)



Physical Chemistry, Molecular Physics, Computational Physics, Elementary Particle