Development of Computer Routines to Perform a Comprehensive Analysis of Spectroscopic Data from Diatomic Molecules

摘要

This thesis is concerned with the development of the computer routines needed to accomplish a thorough analysis of spectroscopic data from diatomic molecules. Two existing programs have been modified. The first takes as input the energy and assigned vibrational levels of each observed line and generates the molecular constants. The second uses the molecular constants to generate a potential energy curve for the molecule using the Rydberg-Klein-Rees method. This curve is then adjusted by the Inverted Perturbation Approach so that the eigenvalues are consistent with the solution of the Schrodinger Wave Equation. Two new programs have been written. One makes use of CALCOMP plotting equipment to produce graphs which can contain tracings of several of the potential energy curves, depending upon the needs of the user. Another new program uses the eigenfunctions of the various electronic states of a molecule to calculate the transitional probabilities, or Franck-Condon factors.