Search for New Methods for Assignment of Complex Molecular Spectra and a Program Package for Simulation of Molecular Spectra

Abstract

Recent development of spectroscopic instruments has allowed us to obtain a large amount of spectral data in machine readable forms. High resolution molecular spectra contain abundant information on structures and dynamics of molecules. However, extraction of such useful information necessitates a procedure of spectral assignment in which each spectral line is assigned a set of quantum numbers. This procedure has traditionally been performed by making use of regular patterns that are obviously seen in the observed spectrum. However, we often encounter complex spectra in which such regular patterns may not be readily discerned. The purpose of the present work is to search for new methods which can assist in assigning such complex molecular spectra. We wish to devise computer aided techniques for picking out regular patterns buried in a list of observed values which look like randomly distributed. We hope that we may make use of various fruits of information sciences and may depend on great computational power of modern computers