Studies in molecular dynamics
Abstract
A practical method, using Poincare surfaces of section, is described for calculating for smooth potentials the set of topologically independent phase integrals, the number of such integrals equalling the number of coordinates in a nondegenerate system. The method was modified to treat systems which had large energy exchange among the unperturbed modes, by using curvilinear surfaces of section. The dipolar correlation function and the infrared spectrum of a multidimensional model of a hydrogen bonding system were calculated.
 Publication:

Ph.D. Thesis
 Pub Date:
 December 1976
 Bibcode:
 1976PhDT.........5N
 Keywords:

 Intramolecular Structures;
 Molecular Spectra;
 Quantum Mechanics;
 Eigenvalues;
 Energy Levels;
 Hydrogen Bonds;
 Molecular Trajectories;
 Quantum Theory;
 Atomic and Molecular Physics