ON THE DETERMINATION OF MOLECULAR PARAMETERS FROM HIGH RESOLUTION VIBRATION-ROTATION SPECTRA
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Date
1970
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Ohio State University
Abstract
The problem of obtaining molecular parameters using the Amat and Nielsen Hamiltonian is trivial when terms through second order are considered, and/or single bands are analyzed. However, when the third order terms are included, or an attempt is made to extract a maximum of information from the simultaneous analysis of several bands the problem can become extremely complicated. A number of essential and accidental linear dependences appear in the model. These dependences can be difficult to remove analytically without previous knowledge of the terms that are involved. A numerical method, based on the diagonalization of the correlation matrix, for determining linear dependences in a model for a specific data set will be presented. Examples will be given of parameters that can be obtained from simultaneous analysis of various combinations of vibration-rotation bands.
Description
This research was supported in part by NASA grant NGR 43--001--021.
Author Institution: Department of Physics and Astronomy, University of Tennessee
Author Institution: Department of Physics and Astronomy, University of Tennessee