GENERAL INTEGRATED ENVIRONMENT FOR SIMULATION AND FITTING OF ELECRONIC SPECTRA OF OPEN SHELL MOLECULES
MetadataShow full item record
Publisher:Ohio State University
Writing different computer programs to fit rotationally resolved spectra for various molecular species has become a familiar routine in many research groups, particularly those who deal with complex spectra of open-shell species. This talk summarizes our initial attempts to minimize the programming changes needed for each revision of Hamiltonian or each different molecule. We will describe a PC Windows based program that allows one to simulate, display spectra and alter parameters in an interactive mode, and to perform assignment of experimental spectral lines and fit chosen parameters. All of this can be accomplished for an arbitrary number of molecular parameters and quantum numbers. The only part of the program that requires changes for different spectra is that part directly involving the creation of the Hamiltonian and transition dipole matrices.
Author Institution: Laser Spectrocsopy Facility, Department of Chemistry, The Ohio State University
Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.