Numerical Methods for the Preparation of Potential Energy Curves of Diatomic Molecules.
Abstract
This thesis presents the tools necessary to transform spectral data from diatomic molecules into potential energy curves which are most consistent with the experimental data and the quantum mechanical model (i.e., the Schroedinger wave equation (SWE) for a diatomic molecule. The first of these tools, a computer program called DUNCON, generates spectroscopic data. The program performs fits to separate groups of data and then merges the results in a manner based upon the relative errors and correlations of the separate data sets. The second tool is a computer program provided by C.R. Vidal which contains two major routines. The first routine generates potential energy curves using the Rydberg-Klein-Rees (RKR) method. The second routine through an inverted perturbation analysis (IPA) adjusts the RKR curve so it is consistent with the SWE model. Finall, techniques are presented for extending potential energy curves to the dissociation energy, De, when the spectgroscopic data alone is inadequate for the purpose.
Document Details
- Document Type
- Technical Report
- Publication Date
- Mar 01, 1983
- Accession Number
- ADA127315
Entities
People
- Lyle L. Rutger
Organizations
- Air Force Institute of Technology